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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 20:05:39 2020
Host name : nazare063.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.20000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.321873 0.000000 1.000000 0.000000
IC 15.321873 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 32984.15 MHz ( 1.100233 cm-1)
@ Nuclear repulsion energy : 33.750000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F s 9 + 10
6 F pz 15 - 16
7 F pz 21 - 22
8 F pz 27 - 28
9 F pz 33 - 34
10 F dxx 35 + 36
11 F dyy 41 + 42
12 F dzz 45 + 46
13 F dxx 47 + 48
14 F dyy 53 + 54
15 F dzz 57 + 58
16 F dxx 59 + 60
17 F dyy 65 + 66
18 F dzz 69 + 70
19 F fxxz 75 - 76
20 F fyyz 85 - 86
21 F fzzz 89 - 90
22 F fxxz 95 - 96
23 F fyyz 105 - 106
24 F fzzz 109 - 110
25 F g500 111 + 112
26 F g500 117 + 118
27 F g500 121 + 122
28 F g500 131 + 132
29 F g500 135 + 136
30 F g500 139 + 140
Symmetry B3u( 2)
31 F px 11 + 12
32 F px 17 + 18
33 F px 23 + 24
34 F px 29 + 30
35 F dxz 39 - 40
36 F dxz 51 - 52
37 F dxz 63 - 64
38 F fxxx 71 + 72
39 F fxyy 77 + 78
40 F fxzz 81 + 82
41 F fxxx 91 + 92
42 F fxyy 97 + 98
43 F fxzz 101 + 102
44 F g500 115 - 116
45 F g500 125 - 126
46 F g500 129 - 130
Symmetry B2u( 3)
47 F py 13 + 14
48 F py 19 + 20
49 F py 25 + 26
50 F py 31 + 32
51 F dyz 43 - 44
52 F dyz 55 - 56
53 F dyz 67 - 68
54 F fxxy 73 + 74
55 F fyyy 83 + 84
56 F fyzz 87 + 88
57 F fxxy 93 + 94
58 F fyyy 103 + 104
59 F fyzz 107 + 108
60 F g500 119 - 120
61 F g500 133 - 134
62 F g500 137 - 138
Symmetry B1g( 4)
63 F dxy 37 + 38
64 F dxy 49 + 50
65 F dxy 61 + 62
66 F fxyz 79 - 80
67 F fxyz 99 - 100
68 F g500 113 + 114
69 F g500 123 + 124
70 F g500 127 + 128
Symmetry B1u( 5)
71 F s 1 - 2
72 F s 3 - 4
73 F s 5 - 6
74 F s 7 - 8
75 F s 9 - 10
76 F pz 15 + 16
77 F pz 21 + 22
78 F pz 27 + 28
79 F pz 33 + 34
80 F dxx 35 - 36
81 F dyy 41 - 42
82 F dzz 45 - 46
83 F dxx 47 - 48
84 F dyy 53 - 54
85 F dzz 57 - 58
86 F dxx 59 - 60
87 F dyy 65 - 66
88 F dzz 69 - 70
89 F fxxz 75 + 76
90 F fyyz 85 + 86
91 F fzzz 89 + 90
92 F fxxz 95 + 96
93 F fyyz 105 + 106
94 F fzzz 109 + 110
95 F g500 111 - 112
96 F g500 117 - 118
97 F g500 121 - 122
98 F g500 131 - 132
99 F g500 135 - 136
100 F g500 139 - 140
Symmetry B2g( 6)
101 F px 11 - 12
102 F px 17 - 18
103 F px 23 - 24
104 F px 29 - 30
105 F dxz 39 + 40
106 F dxz 51 + 52
107 F dxz 63 + 64
108 F fxxx 71 - 72
109 F fxyy 77 - 78
110 F fxzz 81 - 82
111 F fxxx 91 - 92
112 F fxyy 97 - 98
113 F fxzz 101 - 102
114 F g500 115 + 116
115 F g500 125 + 126
116 F g500 129 + 130
Symmetry B3g( 7)
117 F py 13 - 14
118 F py 19 - 20
119 F py 25 - 26
120 F py 31 - 32
121 F dyz 43 + 44
122 F dyz 55 + 56
123 F dyz 67 + 68
124 F fxxy 73 - 74
125 F fyyy 83 - 84
126 F fyzz 87 - 88
127 F fxxy 93 - 94
128 F fyyy 103 - 104
129 F fyzz 107 - 108
130 F g500 119 + 120
131 F g500 133 + 134
132 F g500 137 + 138
Symmetry Au ( 8)
133 F dxy 37 - 38
134 F dxy 49 - 50
135 F dxy 61 - 62
136 F fxyz 79 + 80
137 F fxyz 99 + 100
138 F g500 113 - 114
139 F g500 123 - 124
140 F g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.42 seconds
Total CPU time used in HERMIT: 2.61 seconds
Total wall time used in HERMIT: 0.66 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.387861 -1.867184 -0.781618
Huckel EHT eigenvalues for symmetry : 2
-0.820906
Huckel EHT eigenvalues for symmetry : 3
-0.820906
Huckel EHT eigenvalues for symmetry : 5
-26.388667 -1.420117 -0.524952
Huckel EHT eigenvalues for symmetry : 6
-0.639094
Huckel EHT eigenvalues for symmetry : 7
-0.639094
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:05:40 2020
Host name : nazare063.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.23 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -198.583652919 2.63D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999835
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.760061091 5.68D-01 -1.76D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996960
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.770120549 1.20D-01 -1.01D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999999
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.771074256 4.23D-02 -9.54D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998815
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.771158287 7.48D-03 -8.40D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999169
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.771161110 8.61D-04 -2.82D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999116
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.771161162 1.01D-04 -5.18D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999119
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.771161163 1.00D-05 -7.51D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999118
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.771161163 8.68D-07 -8.10D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.771161162729 8.68D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.41368341 -1.85314632 -0.80800537 0.45719516 0.64025418
1.40197434 1.95655372 2.01336915 2.44942639 4.07719469
4.32184883 5.06921154 5.19819115 5.22819772 6.63796076
10.63220908 11.31214844 11.89615213 11.90211923 14.64873627
14.68743541 14.88101446 15.05273782
2 B3u -0.84756222 0.55124651 1.47217631 2.08032377 4.15735557
4.34556971 5.12221930 5.53273759 11.20176110 11.69899068
14.31351706 14.74522321 15.10253626 15.65577297 31.16954891
33.86197851
3 B2u -0.84756222 0.55124651 1.47217631 2.08032377 4.15735557
4.34556971 5.12221930 5.53273759 11.20176110 11.69899068
14.31351706 14.74522321 15.10253626 15.65577297 31.16954891
33.86197851
4 B1g 1.40197434 4.07719469 5.19819115 11.31214844 11.89615213
14.88101446 15.05273782 31.18577859
5 B1u -26.41332616 -1.45383107 0.20997176 0.55294904 0.92884538
1.77424604 2.00101225 2.38496699 3.66834650 4.95839341
5.10396206 5.35187522 5.44576019 6.59385532 8.12209594
11.41044686 11.92993775 12.64435495 13.25787128 14.33789205
14.92410480 15.58053790
6 B2g -0.63296992 0.66874079 2.14718147 2.45131602 4.62630747
5.23910785 5.50517707 6.45661106 12.05265248 13.40168298
14.41419846 15.23471278 15.23512070 16.62389664 31.73601979
34.24485098
7 B3g -0.63296992 0.66874079 2.14718147 2.45131602 4.62630747
5.23910785 5.50517707 6.45661106 12.05265248 13.40168298
14.41419846 15.23471278 15.23512070 16.62389664 31.73601979
34.24485098
8 Au 1.77424604 5.10396206 5.44576019 11.92993775 12.64435495
14.92410480 15.58053790 31.40385470
E(LUMO) : 0.20997176 au (symmetry 5)
- E(HOMO) : -0.63296992 au (symmetry 6)
------------------------------------------
gap : 0.84294167 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.598 0.320
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.771161162729
@ Nuclear repulsion: 33.750000000000
@ Electronic energy: -232.521161162729
@ Final gradient norm: 0.000000868243
Date and time (Linux) : Wed Jan 22 20:05:40 2020
Host name : nazare063.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7083 -0.0071 0.0037 0.0874 0.0202 0.0000 0.2186
2 F :s 0.0047 0.6336 0.1995 0.0611 0.0465 0.0000 1.2452
3 F :s -0.0001 0.0030 -0.0144 -0.8731 -0.2341 0.0000 -2.2106
4 F :s -0.0015 -0.0016 0.0051 0.0570 0.0117 -0.0000 2.2958
5 F :s -0.0019 -0.0476 0.1398 3.0914 0.4699 -0.0000 3.5207
6 F :pz -0.0061 -0.1272 0.6415 -0.1116 0.1981 0.0000 -0.0183
7 F :pz 0.0030 -0.0093 -0.0039 0.1075 -0.5818 0.0000 -0.3798
8 F :pz 0.0038 0.0154 0.0161 -0.5366 2.6639 -0.0000 1.5200
9 F :pz 0.0014 0.0218 -0.0311 0.2790 -1.4055 0.0000 -0.4894
10 F :dxx -0.0006 0.0011 0.0008 -0.0317 -0.0061 -0.0039 -0.0738
11 F :dyy -0.0006 0.0011 0.0008 -0.0317 -0.0061 0.0039 -0.0738
12 F :dzz -0.0001 0.0026 -0.0031 -0.0327 -0.0116 0.0000 -0.0718
13 F :dxx 0.0011 -0.0021 0.0001 -0.0594 -0.0150 -0.0264 -0.1726
14 F :dyy 0.0011 -0.0021 0.0001 -0.0594 -0.0150 0.0264 -0.1726
15 F :dzz -0.0007 0.0016 -0.0043 -0.0608 -0.0133 -0.0000 -0.1183
16 F :dxx 0.0000 0.0008 -0.0074 -0.5756 -0.1625 -0.3399 -1.3511
17 F :dyy 0.0000 0.0008 -0.0074 -0.5756 -0.1625 0.3399 -1.3511
18 F :dzz 0.0001 0.0090 -0.0260 -0.5780 -0.1560 0.0000 -1.0091
19 F :fxxz -0.0001 0.0003 -0.0005 0.0027 -0.0145 -0.0002 -0.0072
20 F :fyyz -0.0001 0.0003 -0.0005 0.0027 -0.0145 0.0002 -0.0072
21 F :fzzz -0.0001 -0.0003 0.0007 0.0030 -0.0121 0.0000 -0.0069
22 F :fxxz -0.0002 -0.0008 -0.0031 0.0532 -0.2828 0.0074 -0.1753
23 F :fyyz -0.0002 -0.0008 -0.0031 0.0532 -0.2828 -0.0074 -0.1753
24 F :fzzz -0.0002 -0.0041 0.0017 0.0564 -0.2749 0.0000 -0.1654
25 F :g500 -0.0002 0.0002 0.0000 -0.0106 -0.0025 0.0070 -0.0241
26 F :g500 -0.0003 0.0004 0.0000 -0.0213 -0.0049 -0.0000 -0.0481
27 F :g500 -0.0001 0.0006 -0.0003 -0.0205 -0.0045 0.0069 -0.0520
28 F :g500 -0.0002 0.0002 0.0000 -0.0106 -0.0025 -0.0070 -0.0241
29 F :g500 -0.0001 0.0006 -0.0003 -0.0205 -0.0045 -0.0069 -0.0520
30 F :g500 0.0000 0.0009 -0.0011 -0.0111 -0.0054 0.0000 -0.0314
Orbital 8 9 10 11 12 13
1 F :s -0.0842 -0.0273 -0.0000 0.0616 0.4014 0.0000
2 F :s -0.5747 -0.2352 -0.0000 -0.0907 0.8967 0.0000
3 F :s 0.7554 0.3682 -0.0000 -1.1573 -5.4177 -0.0000
4 F :s -1.1635 -1.0696 0.0000 2.2541 8.8283 -0.0000
5 F :s -0.8422 0.1610 -0.0000 0.2580 2.8366 -0.0000
6 F :pz -0.3321 0.5977 0.0000 0.6186 -0.2402 0.0000
7 F :pz -1.1507 1.4893 -0.0000 -0.4498 0.2366 0.0000
8 F :pz 5.1181 -5.7020 0.0000 1.5665 -1.3440 -0.0000
9 F :pz -0.9816 0.3510 0.0000 -0.1546 0.1335 0.0000
10 F :dxx 0.0246 0.0094 0.0025 -0.0582 -0.1610 0.0736
11 F :dyy 0.0246 0.0094 -0.0025 -0.0582 -0.1610 -0.0736
12 F :dzz 0.0257 0.0069 -0.0000 0.0258 -0.1877 -0.0000
13 F :dxx 0.0317 0.0061 -0.0096 -0.0761 -0.4071 0.0215
14 F :dyy 0.0317 0.0061 0.0096 -0.0761 -0.4071 -0.0215
15 F :dzz 0.1117 0.0632 -0.0000 -0.1200 -0.3806 -0.0000
16 F :dxx 0.1862 -0.0523 -0.0609 -0.0767 -1.4490 -0.2287
17 F :dyy 0.1862 -0.0523 0.0609 -0.0767 -1.4490 0.2287
18 F :dzz 0.7237 0.4443 -0.0000 -0.4918 -1.4083 -0.0000
19 F :fxxz -0.0246 0.0257 0.0315 -0.0175 0.0158 -0.0010
20 F :fyyz -0.0246 0.0257 -0.0315 -0.0175 0.0158 0.0010
21 F :fzzz -0.0242 0.0234 0.0000 -0.0142 0.0147 0.0000
22 F :fxxz -0.5526 0.6454 -0.3373 -0.1938 0.1677 0.0009
23 F :fyyz -0.5526 0.6454 0.3373 -0.1938 0.1677 -0.0009
24 F :fzzz -0.5375 0.6733 -0.0000 -0.3611 0.2502 0.0000
25 F :g500 0.0125 0.0087 0.0025 -0.0300 -0.0562 0.0475
26 F :g500 0.0249 0.0175 -0.0000 -0.0599 -0.1124 -0.0000
27 F :g500 0.0128 -0.0020 0.0080 0.0046 -0.1249 0.0521
28 F :g500 0.0125 0.0087 -0.0025 -0.0300 -0.0562 -0.0475
29 F :g500 0.0128 -0.0020 -0.0080 0.0046 -0.1249 -0.0521
30 F :g500 -0.0007 -0.0040 0.0000 0.0261 -0.0750 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6784 -0.3251 0.1894 -0.7121 0.1863 -0.0000 -0.5715
2 F :px -0.0049 0.5023 0.0634 -1.6187 -0.3292 0.0000 1.2527
3 F :px 0.0028 -2.3848 -0.2495 6.9697 1.6195 -0.0000 -6.7893
4 F :px -0.0283 1.0755 -0.0008 -0.6678 -0.2300 0.0000 0.6563
5 F :dxz -0.0026 0.0014 0.0090 0.0007 0.0584 -0.0000 0.0274
6 F :dxz -0.0033 0.0003 0.0661 0.0177 -0.0300 -0.0000 0.0094
7 F :dxz -0.0141 0.0225 0.6183 0.1496 -0.2612 0.0000 -0.1106
8 F :fxxx 0.0000 0.0126 0.0021 -0.0319 -0.0207 0.0141 0.0700
9 F :fxyy 0.0000 0.0126 0.0021 -0.0319 -0.0207 -0.0422 0.0700
10 F :fxzz 0.0010 0.0112 -0.0020 -0.0324 0.0095 -0.0000 0.0786
11 F :fxxx -0.0011 0.2481 0.0264 -0.7567 -0.1443 -0.1481 1.0437
12 F :fxyy -0.0011 0.2481 0.0264 -0.7567 -0.1443 0.4442 1.0437
13 F :fxzz 0.0037 0.2508 0.0445 -0.7635 -0.5837 -0.0000 0.9319
14 F :g500 -0.0004 -0.0008 -0.0121 -0.0018 0.0436 0.0021 0.0153
15 F :g500 -0.0004 -0.0008 -0.0121 -0.0018 0.0436 -0.0062 0.0153
16 F :g500 -0.0009 0.0002 -0.0125 -0.0033 0.0466 0.0000 0.0161
Orbital 8 9 10 11
1 F :px -0.0147 0.0900 0.0000 5.3110
2 F :px 0.0445 -0.1417 -0.0000 -2.5216
3 F :px -0.3331 0.5761 -0.0000 -5.7909
4 F :px 0.0114 -0.0724 -0.0000 -1.0824
5 F :dxz -0.1498 -0.0262 0.0000 -0.0247
6 F :dxz 0.0216 0.5607 -0.0000 0.3448
7 F :dxz 0.4372 -0.0384 -0.0000 -0.0001
8 F :fxxx 0.0028 -0.0192 -0.0022 0.0450
9 F :fxyy 0.0028 -0.0192 0.0067 0.0450
10 F :fxzz 0.0177 0.0289 0.0000 0.0399
11 F :fxxx 0.1240 -0.0742 -0.0041 0.5662
12 F :fxyy 0.1240 -0.0742 0.0124 0.5662
13 F :fxzz -0.1405 -0.1338 0.0000 0.5510
14 F :g500 -0.0873 0.0971 -0.1433 -0.0521
15 F :g500 -0.0873 0.0971 0.4300 -0.0521
16 F :g500 -0.1123 -0.2622 0.0000 -0.0298
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6784 -0.3251 0.1894 -0.7121 0.1863 -0.0000 -0.5715
2 F :py -0.0049 0.5023 0.0634 -1.6187 -0.3292 0.0000 1.2527
3 F :py 0.0028 -2.3848 -0.2495 6.9697 1.6195 -0.0000 -6.7893
4 F :py -0.0283 1.0755 -0.0008 -0.6678 -0.2300 0.0000 0.6563
5 F :dyz -0.0026 0.0014 0.0090 0.0007 0.0584 -0.0000 0.0274
6 F :dyz -0.0033 0.0003 0.0661 0.0177 -0.0300 -0.0000 0.0094
7 F :dyz -0.0141 0.0225 0.6183 0.1496 -0.2612 0.0000 -0.1106
8 F :fxxy 0.0000 0.0126 0.0021 -0.0319 -0.0207 -0.0422 0.0700
9 F :fyyy 0.0000 0.0126 0.0021 -0.0319 -0.0207 0.0141 0.0700
10 F :fyzz 0.0010 0.0112 -0.0020 -0.0324 0.0095 -0.0000 0.0786
11 F :fxxy -0.0011 0.2481 0.0264 -0.7567 -0.1443 0.4442 1.0437
12 F :fyyy -0.0011 0.2481 0.0264 -0.7567 -0.1443 -0.1481 1.0437
13 F :fyzz 0.0037 0.2508 0.0445 -0.7635 -0.5837 -0.0000 0.9319
14 F :g500 -0.0004 -0.0008 -0.0121 -0.0018 0.0436 -0.0062 0.0153
15 F :g500 -0.0004 -0.0008 -0.0121 -0.0018 0.0436 0.0021 0.0153
16 F :g500 -0.0009 0.0002 -0.0125 -0.0033 0.0466 0.0000 0.0161
Orbital 8 9 10 11
1 F :py -0.0147 0.0900 0.0000 5.3110
2 F :py 0.0445 -0.1417 -0.0000 -2.5216
3 F :py -0.3331 0.5761 -0.0000 -5.7909
4 F :py 0.0114 -0.0724 -0.0000 -1.0824
5 F :dyz -0.1498 -0.0262 0.0000 -0.0247
6 F :dyz 0.0216 0.5607 -0.0000 0.3448
7 F :dyz 0.4372 -0.0384 -0.0000 -0.0001
8 F :fxxy 0.0028 -0.0192 0.0067 0.0450
9 F :fyyy 0.0028 -0.0192 -0.0022 0.0450
10 F :fyzz 0.0177 0.0289 0.0000 0.0399
11 F :fxxy 0.1240 -0.0742 0.0124 0.5662
12 F :fyyy 0.1240 -0.0742 -0.0041 0.5662
13 F :fyzz -0.1405 -0.1338 0.0000 0.5510
14 F :g500 -0.0873 0.0971 0.4300 -0.0521
15 F :g500 -0.0873 0.0971 -0.1433 -0.0521
16 F :g500 -0.1123 -0.2622 0.0000 -0.0298
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0079 -0.0049 0.1472 -0.0097 -0.0000 -0.1775 -0.0402
2 F :dxy 0.0527 0.0191 0.0430 -0.0396 0.0000 3.8865 1.0199
3 F :dxy 0.6797 0.1219 -0.4575 -0.0131 0.0000 0.1075 -0.0005
4 F :fxyz 0.0004 -0.0629 -0.0020 0.0156 -0.0000 -0.2095 0.7803
5 F :fxyz -0.0148 0.6747 0.0018 0.0607 0.0000 0.0861 -0.3032
6 F :g500 -0.0140 -0.0050 0.0951 -0.0706 -0.2040 -0.4948 -0.1252
7 F :g500 -0.0140 -0.0050 0.0951 -0.0706 0.2040 -0.4948 -0.1252
8 F :g500 -0.0138 -0.0160 0.1042 0.4547 -0.0000 -0.4767 -0.1502
Orbital 8
1 F :dxy -3.7858
2 F :dxy 15.3366
3 F :dxy -0.4290
6 F :g500 -1.6353
7 F :g500 -1.6353
8 F :g500 -1.6441
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7083 -0.0039 0.0017 -0.0320 0.0953 0.0000 -0.0956
2 F :s 0.0045 0.7031 -0.2843 -0.0798 0.1425 0.0000 -0.5587
3 F :s -0.0002 0.0082 0.0020 0.2160 -1.2547 -0.0000 0.7274
4 F :s -0.0012 0.0060 0.0496 -0.1362 -1.1841 -0.0000 -0.7777
5 F :s -0.0013 0.0188 -0.9363 0.6405 10.6553 0.0000 0.5928
6 F :pz -0.0058 0.1302 0.6512 0.4798 0.0749 0.0000 -0.7246
7 F :pz 0.0034 -0.0009 0.0632 -0.2377 -0.1489 -0.0000 -0.5371
8 F :pz 0.0014 -0.0191 -0.3238 1.3331 0.7558 -0.0000 2.7237
9 F :pz 0.0011 -0.0174 0.8239 -1.7268 -3.2497 -0.0000 -1.2420
10 F :dxx -0.0005 0.0022 -0.0022 0.0094 -0.0370 -0.0025 0.0264
11 F :dyy -0.0005 0.0022 -0.0022 0.0094 -0.0370 0.0025 0.0264
12 F :dzz -0.0001 0.0003 -0.0005 0.0139 -0.0356 -0.0000 0.0366
13 F :dxx 0.0012 -0.0005 -0.0024 0.0184 -0.0845 -0.0384 0.0557
14 F :dyy 0.0012 -0.0005 -0.0024 0.0184 -0.0845 0.0384 0.0557
15 F :dzz -0.0009 -0.0007 0.0088 -0.0056 -0.1182 0.0000 0.0171
16 F :dxx 0.0000 0.0053 0.0226 0.0789 -1.1067 -0.4114 0.2395
17 F :dyy 0.0000 0.0053 0.0226 0.0789 -1.1067 0.4114 0.2395
18 F :dzz 0.0005 -0.0005 -0.0136 0.3235 -0.9488 -0.0000 1.1859
19 F :fxxz -0.0001 -0.0000 0.0035 -0.0119 -0.0040 0.0006 -0.0302
20 F :fyyz -0.0001 -0.0000 0.0035 -0.0119 -0.0040 -0.0006 -0.0302
21 F :fzzz -0.0001 0.0003 0.0026 -0.0077 -0.0023 -0.0000 -0.0194
22 F :fxxz 0.0001 0.0008 0.0377 -0.1346 -0.0677 -0.0066 -0.3186
23 F :fyyz 0.0001 0.0008 0.0377 -0.1346 -0.0677 0.0066 -0.3186
24 F :fzzz -0.0000 0.0015 0.0463 -0.1719 -0.0972 0.0000 -0.4241
25 F :g500 -0.0002 0.0004 -0.0004 0.0032 -0.0129 0.0087 0.0106
26 F :g500 -0.0003 0.0009 -0.0007 0.0064 -0.0257 0.0000 0.0212
27 F :g500 -0.0001 0.0006 0.0000 0.0042 -0.0288 0.0079 0.0119
28 F :g500 -0.0002 0.0004 -0.0004 0.0032 -0.0129 -0.0087 0.0106
29 F :g500 -0.0001 0.0006 0.0000 0.0042 -0.0288 -0.0079 0.0119
30 F :g500 0.0001 0.0001 -0.0003 0.0051 -0.0111 -0.0000 0.0116
Orbital 8 9 10 11 12
1 F :s -0.2120 0.0493 0.0539 0.0000 -0.3891
2 F :s -1.2234 0.2527 0.0377 0.0000 -0.8752
3 F :s 2.6554 -1.2438 -0.0322 -0.0000 6.4696
4 F :s -1.1995 0.3925 0.2517 0.0000 -9.2119
5 F :s -10.8593 -0.1927 -2.6870 0.0000 -8.3031
6 F :pz 0.1420 0.1861 -0.2243 0.0000 0.1483
7 F :pz 0.1660 -4.3442 0.2504 -0.0000 -0.0900
8 F :pz -0.8051 17.4919 -2.8600 -0.0000 0.3251
9 F :pz 2.5317 0.1220 1.4662 -0.0000 1.4739
10 F :dxx 0.0762 -0.0297 -0.0344 0.0439 0.1585
11 F :dyy 0.0762 -0.0297 -0.0344 -0.0439 0.1585
12 F :dzz 0.0637 0.0043 0.0063 -0.0000 0.1924
13 F :dxx 0.2012 -0.0497 -0.0441 0.0105 0.4688
14 F :dyy 0.2012 -0.0497 -0.0441 -0.0105 0.4688
15 F :dzz 0.2163 -0.2348 0.1690 -0.0000 0.6109
16 F :dxx 2.0056 -0.4296 0.3225 -0.0958 2.2553
17 F :dyy 2.0056 -0.4296 0.3225 0.0958 2.2553
18 F :dzz 1.2271 -2.8368 -0.8326 -0.0000 1.5699
19 F :fxxz 0.0072 -0.0224 0.0730 0.0244 0.0015
20 F :fyyz 0.0072 -0.0224 0.0730 -0.0244 0.0015
21 F :fzzz 0.0017 -0.0249 0.0486 0.0000 -0.0077
22 F :fxxz 0.0777 -1.5854 0.5254 -0.3300 -0.0520
23 F :fyyz 0.0777 -1.5854 0.5254 0.3300 -0.0520
24 F :fzzz 0.1434 -1.6435 0.7862 0.0000 0.0567
25 F :g500 0.0259 -0.0197 -0.0129 0.0288 0.0577
26 F :g500 0.0518 -0.0395 -0.0259 -0.0000 0.1154
27 F :g500 0.0606 -0.0058 0.0137 0.0217 0.1452
28 F :g500 0.0259 -0.0197 -0.0129 -0.0288 0.0577
29 F :g500 0.0606 -0.0058 0.0137 -0.0217 0.1452
30 F :g500 0.0245 0.0175 0.0010 -0.0000 0.0687
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7553 -0.3071 -0.5297 0.3689 -0.0000 0.5939 0.2832
2 F :px -0.0033 0.5726 -1.2971 1.4719 -0.0000 -1.5335 -0.5924
3 F :px -0.0019 -2.6528 5.5936 -6.0334 0.0000 7.8351 2.5229
4 F :px 0.0268 1.7542 -1.1722 0.3717 -0.0000 -1.0079 -0.0104
5 F :dxz 0.0001 0.0021 0.0012 -0.0078 0.0000 -0.0424 0.1702
6 F :dxz 0.0000 0.0044 0.0668 0.0947 -0.0000 -0.0210 -0.0085
7 F :dxz 0.0016 -0.0165 0.7276 1.0744 -0.0000 0.1029 -0.9083
8 F :fxxx 0.0002 0.0123 -0.0247 0.0207 0.0134 -0.0723 -0.0157
9 F :fxyy 0.0002 0.0123 -0.0247 0.0207 -0.0401 -0.0723 -0.0157
10 F :fxzz 0.0007 0.0118 -0.0228 0.0251 -0.0000 -0.0707 -0.0233
11 F :fxxx 0.0004 0.2727 -0.5992 0.6408 -0.1535 -1.1351 -0.3574
12 F :fxyy 0.0004 0.2727 -0.5992 0.6408 0.4605 -1.1351 -0.3574
13 F :fxzz 0.0012 0.2721 -0.6075 0.6340 -0.0000 -1.0909 -0.3055
14 F :g500 0.0000 0.0017 -0.0162 -0.0234 -0.0009 -0.0269 0.1124
15 F :g500 0.0000 0.0017 -0.0162 -0.0234 0.0027 -0.0269 0.1124
16 F :g500 0.0002 0.0009 -0.0112 -0.0189 0.0000 -0.0238 0.0943
Orbital 8 9 10 11
1 F :px -0.0317 0.0000 1.5097 4.9497
2 F :px -0.6731 -0.0000 -0.6730 -2.2687
3 F :px 2.4107 -0.0000 -1.7901 -5.7451
4 F :px 0.0988 0.0000 -0.3704 -0.8759
5 F :dxz 0.0241 0.0000 -0.0458 0.0460
6 F :dxz -0.0577 -0.0000 1.0633 -1.1302
7 F :dxz -1.1759 0.0000 0.3223 -0.1205
8 F :fxxx 0.0115 0.0059 0.0536 0.0224
9 F :fxyy 0.0115 -0.0176 0.0536 0.0224
10 F :fxzz -0.0471 -0.0000 -0.1322 0.1026
11 F :fxxx -0.3952 0.0016 0.1744 0.5645
12 F :fxyy -0.3952 -0.0047 0.1744 0.5645
13 F :fxzz 0.5398 0.0000 0.0360 0.6042
14 F :g500 0.0175 -0.1452 -0.2862 0.1751
15 F :g500 0.0175 0.4356 -0.2862 0.1751
16 F :g500 0.0384 0.0000 0.0688 0.1001
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7553 -0.3071 -0.5297 0.3689 -0.0000 0.5939 0.2832
2 F :py -0.0033 0.5726 -1.2971 1.4719 0.0000 -1.5335 -0.5924
3 F :py -0.0019 -2.6528 5.5936 -6.0334 0.0000 7.8351 2.5229
4 F :py 0.0268 1.7542 -1.1722 0.3717 -0.0000 -1.0079 -0.0104
5 F :dyz 0.0001 0.0021 0.0012 -0.0078 0.0000 -0.0424 0.1702
6 F :dyz 0.0000 0.0044 0.0668 0.0947 0.0000 -0.0210 -0.0085
7 F :dyz 0.0016 -0.0165 0.7276 1.0744 -0.0000 0.1029 -0.9083
8 F :fxxy 0.0002 0.0123 -0.0247 0.0207 -0.0401 -0.0723 -0.0157
9 F :fyyy 0.0002 0.0123 -0.0247 0.0207 0.0134 -0.0723 -0.0157
10 F :fyzz 0.0007 0.0118 -0.0228 0.0251 -0.0000 -0.0707 -0.0233
11 F :fxxy 0.0004 0.2727 -0.5992 0.6408 0.4605 -1.1351 -0.3574
12 F :fyyy 0.0004 0.2727 -0.5992 0.6408 -0.1535 -1.1351 -0.3574
13 F :fyzz 0.0012 0.2721 -0.6075 0.6340 -0.0000 -1.0909 -0.3055
14 F :g500 0.0000 0.0017 -0.0162 -0.0234 0.0027 -0.0269 0.1124
15 F :g500 0.0000 0.0017 -0.0162 -0.0234 -0.0009 -0.0269 0.1124
16 F :g500 0.0002 0.0009 -0.0112 -0.0189 0.0000 -0.0238 0.0943
Orbital 8 9 10 11
1 F :py -0.0317 0.0000 1.5097 4.9497
2 F :py -0.6731 -0.0000 -0.6730 -2.2687
3 F :py 2.4107 -0.0000 -1.7901 -5.7451
4 F :py 0.0988 -0.0000 -0.3704 -0.8759
5 F :dyz 0.0241 0.0000 -0.0458 0.0460
6 F :dyz -0.0577 -0.0000 1.0633 -1.1302
7 F :dyz -1.1759 -0.0000 0.3223 -0.1205
8 F :fxxy 0.0115 -0.0176 0.0536 0.0224
9 F :fyyy 0.0115 0.0059 0.0536 0.0224
10 F :fyzz -0.0471 0.0000 -0.1322 0.1026
11 F :fxxy -0.3952 -0.0047 0.1744 0.5645
12 F :fyyy -0.3952 0.0016 0.1744 0.5645
13 F :fyzz 0.5398 0.0000 0.0360 0.6042
14 F :g500 0.0175 0.4356 -0.2862 0.1751
15 F :g500 0.0175 -0.1452 -0.2862 0.1751
16 F :g500 0.0384 0.0000 0.0688 0.1001
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0050 0.0878 0.1342 -0.0000 0.0064 -0.1991 0.0336
2 F :dxy 0.0769 0.0211 -0.0017 0.0000 -0.0106 4.0639 -0.4930
3 F :dxy 0.8228 -0.1916 -0.5956 0.0000 0.0677 0.1352 -0.1134
4 F :fxyz -0.0012 0.0488 -0.0396 -0.0000 -0.1239 -0.0871 -0.8247
5 F :fxyz 0.0132 -0.6601 0.5247 0.0000 -0.0609 0.0322 0.4762
6 F :g500 -0.0174 0.0575 0.0852 -0.2042 -0.0807 -0.5126 0.0824
7 F :g500 -0.0174 0.0575 0.0852 0.2042 -0.0807 -0.5126 0.0824
8 F :g500 -0.0158 0.0433 0.0969 -0.0000 0.4696 -0.5271 -0.0372
Orbital 8
1 F :dxy -3.7926
2 F :dxy 15.3357
3 F :dxy -0.4805
6 F :g500 -1.6343
7 F :g500 -1.6343
8 F :g500 -1.6261
Total CPU time used in SIRIUS : 0.65 seconds
Total wall time used in SIRIUS : 0.33 seconds
Date and time (Linux) : Wed Jan 22 20:05:40 2020
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4137
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4133
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster MP2 energy : -199.3291340966451060
Iter. 1: Coupled cluster CC2 energy : -199.3290987332263740
Iter. 2: Coupled cluster CC2 energy : -199.3343305820908995
Iter. 3: Coupled cluster CC2 energy : -199.3350766260882949
Iter. 4: Coupled cluster CC2 energy : -199.3349898348820375
Iter. 5: Coupled cluster CC2 energy : -199.3349846937619816
Iter. 6: Coupled cluster CC2 energy : -199.3349916305599265
Iter. 7: Coupled cluster CC2 energy : -199.3349914300594037
Iter. 8: Coupled cluster CC2 energy : -199.3349914372911655
CC2 energy converged to within 0.10D-07 is -199.334991437291
Final 2-norm of the CC vector function: 4.55794092D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7711611627
Total MP2 energy: -199.3291340966
Total CC2 energy: -199.3349914373
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54875
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.128
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8825814825 24.0162638161
2 0.9136430430 24.8614918735
3 0.9200884762 25.0368810331
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.452409954820638
@@ 1 2 -198.421348394303322
@@ 1 3 -198.414902961087904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0127 %
Double Excitation Contribution : 3.9873 %
||T1||/||T2|| : 4.9071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.674417 |
| 7 7 | 1 1 | 128 | | -0.674417 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.041853 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.041853 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.063827 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.063827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.195972
Printed all double excitations greater than 0.039936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3015 %
Double Excitation Contribution : 5.6985 %
||T1||/||T2|| : 4.0680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.328814 |
| 2 2 | 1 1 | 55 | | -0.261702 |
| 3 3 | 1 1 | 70 | | -0.261702 |
| 6 6 | 1 1 | 113 | | 0.585653 |
| 7 7 | 1 1 | 128 | | 0.585653 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.053464 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.073569 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.073569 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.058935 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.058935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194218
Printed all double excitations greater than 0.047743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9092 %
Double Excitation Contribution : 4.0908 %
||T1||/||T2|| : 4.8420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.864460 |
| 2 2 | 1 1 | 55 | | -0.270643 |
| 3 3 | 1 1 | 70 | | -0.270643 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.041707 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.041707 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.048040 |
| 1 5 5 1 | 1 1 1 2 | 87 29 | 31065 | 0.046433 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.046027 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.046027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.195866
Printed all double excitations greater than 0.040452
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.128
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8316085985 22.6292210867
2 0.8652926881 23.5458117891
3 0.8998530781 24.4862478399
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.503382838769397
@@ 1 2 -198.469698749222118
@@ 1 3 -198.435138359222123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9459 %
Double Excitation Contribution (+/-): 0.4753 % / 0.5788 %
||T1||/||T2|| : 9.6885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.247212 |
| 2 2 | 1 1 | 55 | | 0.319779 |
| 3 3 | 1 1 | 70 | | 0.319779 |
| 6 6 | 1 1 | 113 | | 0.585901 |
| 7 7 | 1 1 | 128 | | 0.585901 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.022243 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 28920 | 0.020763 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.024623 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (+) 29880 | 0.020763 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.024623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198943
Printed all double excitations greater than 0.020534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6597 %
Double Excitation Contribution (+/-): 0.4429 % / 0.8973 %
||T1||/||T2|| : 8.5797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.255203 |
| 3 3 | 1 1 | 70 | | 0.255203 |
| 6 6 | 1 1 | 113 | | -0.651741 |
| 7 7 | 1 1 | 128 | | 0.651741 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.028569 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 28920 | -0.026879 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.028453 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (+) 29880 | 0.026879 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.028453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198655
Printed all double excitations greater than 0.023154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8029 %
Double Excitation Contribution (+/-): 0.4020 % / 0.7951 %
||T1||/||T2|| : 9.0851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.930202 |
| 5 5 | 1 1 | 85 | | -0.226165 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | -0.021942 |
| 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | -0.021942 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.031831 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.021954 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.021954 |
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.025300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021882
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2655595748 7.2262436196
2 0.7276802593 19.8011871177
3 0.8415151680 22.8987925550
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.069431862523174
@@ 2 2 -198.607311177996962
@@ 2 3 -198.493476269288408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5157 %
Double Excitation Contribution : 3.4843 %
||T1||/||T2|| : 5.2631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.947137 |
| 5 6 | 2 1 | 82 | | 0.250099 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.093429 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.054732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196485
Printed all double excitations greater than 0.037332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9845 %
Double Excitation Contribution : 5.0155 %
||T1||/||T2|| : 4.3518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.231587 |
| 5 6 | 2 1 | 82 | | 0.936269 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.045107 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.086132 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.058623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194920
Printed all double excitations greater than 0.044791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6582 %
Double Excitation Contribution : 6.3418 %
||T1||/||T2|| : 3.8430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.956809 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.053440 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.133647 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.074748 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.058325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.193554
Printed all double excitations greater than 0.050366
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2133326383 5.8050763845
2 0.7134448452 19.4138217964
3 0.8230971877 22.3976138154
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.121658799019855
@@ 2 2 -198.621546592051715
@@ 2 3 -198.511894249638203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9512 %
Double Excitation Contribution (+/-): 0.2800 % / 0.7688 %
||T1||/||T2|| : 9.7132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.953007 |
| 5 6 | 2 1 | 82 | | 0.273015 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.040419 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.025514 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.022232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2706 %
Double Excitation Contribution (+/-): 0.5960 % / 1.1334 %
||T1||/||T2|| : 7.5382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.203767 |
| 5 6 | 1 1 | 81 | | -0.251592 |
| 5 6 | 2 1 | 82 | | 0.929493 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.047529 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.041959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198263
Printed all double excitations greater than 0.026301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5000 %
Double Excitation Contribution (+/-): 0.9369 % / 1.5631 %
||T1||/||T2|| : 6.2450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.952013 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.060218 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.035665 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.067627 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.037763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.197484
Printed all double excitations greater than 0.031623
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2655595748 7.2262436196
2 0.7276802593 19.8011871177
3 0.8415151680 22.8987925550
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.069431862523174
@@ 3 2 -198.607311177996962
@@ 3 3 -198.493476269288408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5157 %
Double Excitation Contribution : 3.4843 %
||T1||/||T2|| : 5.2631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.947137 |
| 5 7 | 2 1 | 90 | | 0.250099 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.093429 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.054732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196485
Printed all double excitations greater than 0.037332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9845 %
Double Excitation Contribution : 5.0155 %
||T1||/||T2|| : 4.3518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.231587 |
| 5 7 | 2 1 | 90 | | 0.936269 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.045107 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.086132 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.058623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194920
Printed all double excitations greater than 0.044791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6582 %
Double Excitation Contribution : 6.3418 %
||T1||/||T2|| : 3.8430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.956809 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.053440 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.133647 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.074748 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.058325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.193554
Printed all double excitations greater than 0.050366
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2133326383 5.8050763845
2 0.7134448452 19.4138217964
3 0.8230971877 22.3976138154
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.121658799019826
@@ 3 2 -198.621546592051686
@@ 3 3 -198.511894249638203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9512 %
Double Excitation Contribution (+/-): 0.2800 % / 0.7688 %
||T1||/||T2|| : 9.7132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.953007 |
| 5 7 | 2 1 | 90 | | 0.273015 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.040419 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.025514 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.022232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2706 %
Double Excitation Contribution (+/-): 0.5960 % / 1.1334 %
||T1||/||T2|| : 7.5382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.203767 |
| 5 7 | 1 1 | 89 | | -0.251592 |
| 5 7 | 2 1 | 90 | | 0.929493 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.047529 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.041959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198263
Printed all double excitations greater than 0.026301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5000 %
Double Excitation Contribution (+/-): 0.9369 % / 1.5631 %
||T1||/||T2|| : 6.2450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.952013 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.035665 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.060218 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.067627 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.037763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.197484
Printed all double excitations greater than 0.031623
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8825815402 24.0162653876
2 0.8827608874 24.0211456723
3 0.9420402868 25.6342201848
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.452409897069657
@@ 4 2 -198.452230549902367
@@ 4 3 -198.392951150511095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6410 %
Double Excitation Contribution : 4.3590 %
||T1||/||T2|| : 4.6841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.673034 |
| 7 6 | 1 1 | 55 | | 0.673186 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.063697 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.063711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.195592
Printed all double excitations greater than 0.041757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8818 %
Double Excitation Contribution : 4.1182 %
||T1||/||T2|| : 4.8252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.671309 |
| 7 6 | 1 1 | 55 | | -0.670917 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.063038 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.063001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.195839
Printed all double excitations greater than 0.040587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4683 %
Double Excitation Contribution : 6.5317 %
||T1||/||T2|| : 3.7828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.668691 |
| 3 2 | 1 1 | 17 | | 0.668567 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.097616 |
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.054230 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.097639 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.054238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.193358
Printed all double excitations greater than 0.051114
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8652929890 23.5458199791
2 0.8832435487 24.0342795533
3 0.9365714857 25.4854065378
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.469698448246561
@@ 4 2 -198.451747888640000
@@ 4 3 -198.398419951579768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6597 %
Double Excitation Contribution (+/-): 0.4429 % / 0.8973 %
||T1||/||T2|| : 8.5797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.255200 |
| 3 2 | 1 1 | 17 | | 0.255199 |
| 6 7 | 1 1 | 70 | | 0.651745 |
| 7 6 | 1 1 | 55 | | 0.651740 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.026880 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.028454 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.026879 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.028453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198655
Printed all double excitations greater than 0.023154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4042 %
Double Excitation Contribution (+/-): 0.5310 % / 1.0648 %
||T1||/||T2|| : 7.8527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.679992 |
| 7 6 | 1 1 | 55 | | -0.679978 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.030171 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.031949 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | -0.030171 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.031949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2319 %
Double Excitation Contribution (+/-): 1.0550 % / 1.7131 %
||T1||/||T2|| : 5.9268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.652255 |
| 3 2 | 1 1 | 17 | | 0.652228 |
| 6 7 | 1 1 | 70 | | -0.242634 |
| 7 6 | 1 1 | 55 | | -0.242619 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.045852 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.045858 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.049924 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.049931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197213
Printed all double excitations greater than 0.033275
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no.114
Start vector guessed from diagonal
... selected element no.129
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6347578571 17.2726399312
2 0.7510174155 20.4362234423
3 0.8220813292 22.3699708996
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.700233580142282
@@ 5 2 -198.583974021762231
@@ 5 3 -198.512910108133127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5595 %
Double Excitation Contribution : 3.4405 %
||T1||/||T2|| : 5.2977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.344348 |
| 3 7 | 1 1 | 129 | | 0.344348 |
| 5 1 | 1 2 | 29 | | 0.827625 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.045349 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.067719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.196529
Printed all double excitations greater than 0.037097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4580 %
Double Excitation Contribution : 4.5420 %
||T1||/||T2|| : 4.5844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.688520 |
| 3 7 | 1 1 | 129 | | -0.688520 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.069027 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.069027 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.067522 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.067522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195405
Printed all double excitations greater than 0.042624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8318 %
Double Excitation Contribution : 5.1682 %
||T1||/||T2|| : 4.2836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.575210 |
| 3 7 | 1 1 | 129 | | 0.575210 |
| 5 1 | 1 2 | 29 | | -0.460728 |
| 5 1 | 2 2 | 30 | | 0.197136 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.074538 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.074538 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.060712 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.049887 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.049887 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.060712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.194763
Printed all double excitations greater than 0.045467
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no.114
Start vector guessed from diagonal
... selected element no.129
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4244260856 11.5492212853
2 0.7171227689 19.5139031891
3 0.7383409776 20.0912800202
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.910565351643697
@@ 5 2 -198.617868668433744
@@ 5 3 -198.596650459664289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4641 %
Double Excitation Contribution (+/-): 0.1461 % / 0.3898 %
||T1||/||T2|| : 13.6234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.944692 |
| 5 1 | 2 2 | 30 | | 0.304848 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.002980 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.004360 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.008445 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007334 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.005755 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.004945 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006658 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.003052 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.003985 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.003654 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.013295 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.006939 |
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.003913 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.006095 |
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | -0.004590 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006580 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003642 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006580 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003642 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.009699 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.006263 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003456 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003456 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.007741 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.002982 |
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.003986 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.003783 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003170 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006658 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014314 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.008717 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004749 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004803 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008380 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.005183 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.005261 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.006619 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.004061 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003322 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003594 |
| 7 1 3 1 | 11 6 1 2 | 82 33 | (+) 4658 | -0.003144 |
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003279 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.005261 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.006619 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.004061 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003322 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003594 |
| 1 1 5 1 | 11 6 1 2 | 97 33 | (+) 4673 | -0.003144 |
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003279 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003593 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003415 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | -0.004430 |
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.005362 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003006 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003593 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003415 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.004646 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003818 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003682 |
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003116 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003285 |
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003818 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003682 |
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003116 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003285 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003498 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006328 |
| 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003141 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003561 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003808 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004765 |
| 6 6 2 6 | 9 1 1 1 | 65 113 | (-) 16081 | 0.003299 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003884 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (-) 16221 | -0.003246 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003102 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003851 |
| 6 6 2 6 | 7 3 1 1 | 63 115 | (-) 16365 | 0.002983 |
| 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.003335 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003178 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.007136 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.009776 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003561 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003808 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004765 |
| 5 7 1 7 | 22 1 2 1 | 50 128 | (-) 18211 | 0.003299 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003884 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (-) 18351 | -0.003246 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003102 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003851 |
| 5 7 1 7 | 20 3 2 1 | 48 130 | (-) 18495 | 0.002983 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.007136 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.009776 |
| 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.003335 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003178 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.003454 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003858 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.004356 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004982 |
| 6 1 1 2 | 3 2 2 1 | 18 32 | (+) 23920 | -0.003072 |
| 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | 0.002974 |
| 8 1 3 2 | 8 1 1 1 | 66 31 | (+) 23852 | 0.003328 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005385 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.006490 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.003291 |
| 2 6 5 5 | 15 4 1 1 | 81 69 | (+) 28275 | 0.003109 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.003454 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003858 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.004356 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004982 |
| 7 1 1 3 | 3 2 2 1 | 18 40 | (+) 38304 | -0.003072 |
| 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | 0.002974 |
| 5 1 3 3 | 28 1 1 1 | 66 39 | (+) 38236 | 0.003328 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005385 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.006490 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.003291 |
| 4 7 6 5 | 8 4 1 1 | 89 69 | (+) 41739 | 0.003109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.002928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5624 %
Double Excitation Contribution (+/-): 0.6045 % / 0.8331 %
||T1||/||T2|| : 8.2800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.688792 |
| 3 7 | 1 1 | 129 | | 0.688792 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.033664 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.033664 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.030165 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.030165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3839 %
Double Excitation Contribution (+/-): 0.5729 % / 1.0432 %
||T1||/||T2|| : 7.8023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.696701 |
| 3 7 | 1 1 | 129 | | 0.696701 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.034194 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.034194 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | -0.027527 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.027527 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | 0.032267 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.032267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025425
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4581257393 12.4662355090
2 0.6446510797 17.5418482122
3 0.8304842405 22.5986257494
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.876865697973471
@@ 6 2 -198.690340357549957
@@ 6 3 -198.504507196762148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1646 %
Double Excitation Contribution : 4.8354 %
||T1||/||T2|| : 4.4363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.941417 |
| 5 2 | 2 1 | 32 | | 0.244952 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.124554 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.068547 |
| 7 2 3 1 | 10 1 1 1 | 81 1 | 81 | -0.046017 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.051748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195105
Printed all double excitations greater than 0.043979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2630 %
Double Excitation Contribution : 4.7370 %
||T1||/||T2|| : 4.4845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.964105 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.057931 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.095057 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.054417 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.050834 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.048943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195206
Printed all double excitations greater than 0.043529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4537 %
Double Excitation Contribution : 4.5463 %
||T1||/||T2|| : 4.5821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.951394 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.056006 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.089030 |
| 2 5 6 6 | 14 12 1 1 | 127 92 | 13140 | -0.048004 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.049741 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.048124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.195401
Printed all double excitations greater than 0.042644
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4165375578 11.3345635225
2 0.6319982072 17.1975460361
3 0.8265215626 22.4907957976
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.918453879517159
@@ 6 2 -198.702993230093284
@@ 6 3 -198.508469874697568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7272 %
Double Excitation Contribution (+/-): 0.2955 % / 0.9773 %
||T1||/||T2|| : 8.8072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.953824 |
| 5 2 | 2 1 | 32 | | 0.264588 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.050843 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.031343 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.025212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3099 %
Double Excitation Contribution (+/-): 0.6113 % / 1.0788 %
||T1||/||T2|| : 7.6269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.978178 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.028563 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.047172 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.045037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.026001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3602 %
Double Excitation Contribution (+/-): 0.5631 % / 1.0767 %
||T1||/||T2|| : 7.7448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.958018 |
| 5 2 | 2 1 | 32 | | 0.217470 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.027543 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.043839 |
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.044224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025611
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 91
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4581257393 12.4662355090
2 0.6446510797 17.5418482122
3 0.8304842405 22.5986257494
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.876865697973471
@@ 7 2 -198.690340357549928
@@ 7 3 -198.504507196762120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1646 %
Double Excitation Contribution : 4.8354 %
||T1||/||T2|| : 4.4363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.941417 |
| 5 3 | 2 1 | 40 | | 0.244952 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.124554 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.068547 |
| 1 3 5 1 | 3 1 1 1 | 89 1 | 89 | -0.046017 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.051748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195105
Printed all double excitations greater than 0.043979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2630 %
Double Excitation Contribution : 4.7370 %
||T1||/||T2|| : 4.4845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.964105 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.057931 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.095057 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.054417 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.050834 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.048943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195206
Printed all double excitations greater than 0.043529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4537 %
Double Excitation Contribution : 4.5463 %
||T1||/||T2|| : 4.5821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.951394 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.056006 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.089030 |
| 5 5 1 7 | 16 17 1 1 | 16 105 | 14888 | -0.048004 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.049741 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.048124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.195401
Printed all double excitations greater than 0.042644
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 91
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4165375578 11.3345635225
2 0.6319982072 17.1975460361
3 0.8265215626 22.4907957976
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.918453879517159
@@ 7 2 -198.702993230093256
@@ 7 3 -198.508469874697539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7272 %
Double Excitation Contribution (+/-): 0.2955 % / 0.9773 %
||T1||/||T2|| : 8.8072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.953824 |
| 5 3 | 2 1 | 40 | | 0.264588 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.050843 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.031343 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.025212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3099 %
Double Excitation Contribution (+/-): 0.6113 % / 1.0788 %
||T1||/||T2|| : 7.6269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.978178 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.028563 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.047172 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.045037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.026001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3602 %
Double Excitation Contribution (+/-): 0.5631 % / 1.0767 %
||T1||/||T2|| : 7.7448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.958018 |
| 5 3 | 2 1 | 40 | | 0.217470 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.027543 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.043839 |
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.044224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025611
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7510186645 20.4362574277
2 0.7530864527 20.4925248088
3 1.0733416915 29.2071131573
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.583972772821340
@@ 8 2 -198.581904984551215
@@ 8 3 -198.261649745744307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4582 %
Double Excitation Contribution : 4.5418 %
||T1||/||T2|| : 4.5845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.688555 |
| 3 6 | 1 1 | 55 | | 0.688484 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.069019 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.069027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195405
Printed all double excitations greater than 0.042623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6084 %
Double Excitation Contribution : 4.3916 %
||T1||/||T2|| : 4.6659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.688833 |
| 3 6 | 1 1 | 55 | | 0.688847 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.069062 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.069060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195559
Printed all double excitations greater than 0.041912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7112 %
Double Excitation Contribution : 6.2888 %
||T1||/||T2|| : 3.8602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 32 | | 0.682913 |
| 7 2 | 1 1 | 17 | | 0.682934 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | 0.053561 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | 0.053561 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.094623 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.094619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.193609
Printed all double excitations greater than 0.050155
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7383432846 20.0913427948
2 0.7534125616 20.5013986831
3 1.0660393122 29.0084053069
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.596648152738680
@@ 8 2 -198.581578875661819
@@ 8 3 -198.268952125102771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3839 %
Double Excitation Contribution (+/-): 0.5729 % / 1.0432 %
||T1||/||T2|| : 7.8025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.696725 |
| 3 6 | 1 1 | 55 | | 0.696678 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.034191 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.034193 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032264 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.032266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2567 %
Double Excitation Contribution (+/-): 0.6116 % / 1.1316 %
||T1||/||T2|| : 7.5076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.698321 |
| 3 6 | 1 1 | 55 | | 0.698339 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.035016 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.035015 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.033045 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.033044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4831 %
Double Excitation Contribution (+/-): 0.9332 % / 1.5837 %
||T1||/||T2|| : 6.2235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 32 | | 0.695177 |
| 7 2 | 1 1 | 17 | | 0.695195 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.044217 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.048235 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.044215 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.048233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197467
Printed all double excitations greater than 0.031729
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -199.3349914372911655
Iter. 1: Coupled cluster CCSD energy : -199.3208527331226207
Iter. 2: Coupled cluster CCSD energy : -199.3284963500866809
Iter. 3: Coupled cluster CCSD energy : -199.3299403626638195
Iter. 4: Coupled cluster CCSD energy : -199.3300013327722695
Iter. 5: Coupled cluster CCSD energy : -199.3300261554234964
Iter. 6: Coupled cluster CCSD energy : -199.3300154294766457
Iter. 7: Coupled cluster CCSD energy : -199.3300126680836399
Iter. 8: Coupled cluster CCSD energy : -199.3300124086591438
Iter. 9: Coupled cluster CCSD energy : -199.3300120595802412
Iter. 10: Coupled cluster CCSD energy : -199.3300120326321405
Iter. 11: Coupled cluster CCSD energy : -199.3300119952481566
Iter. 12: Coupled cluster CCSD energy : -199.3300119916758888
CCSD energy converged to within 0.10D-07 is -199.330011991676
Final 2-norm of the CC vector function: 1.13718701D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7711611627
Total RSTAR energy: -199.3349914373
Total CCSD energy: -199.3300119917
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54875
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7175611834 19.5258330562
2 0.7267469955 19.7757917179
3 0.8911299397 24.2488791694
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.612450808254465
@@ 1 2 -198.603264996180201
@@ 1 3 -198.438882052004658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1432 %
Double Excitation Contribution : 98.8568 %
||T1||/||T2|| : 0.1075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | -0.070784 |
| 7 7 | 1 1 | 128 | | 0.070784 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.568192 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.294170 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.568192 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.294170 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.243230 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.243230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.021384
Printed all double excitations greater than 0.198853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5446 %
Double Excitation Contribution : 97.4554 %
||T1||/||T2|| : 0.1616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | -0.114970 |
| 6 6 | 1 1 | 113 | | 0.067456 |
| 7 7 | 1 1 | 128 | | 0.067456 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.558788 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.287234 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.558788 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.287234 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.251960 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.251960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.031903
Printed all double excitations greater than 0.197439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1729 %
Double Excitation Contribution : 3.8271 %
||T1||/||T2|| : 5.0130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.253038 |
| 3 3 | 1 1 | 70 | | -0.253038 |
| 6 6 | 1 1 | 113 | | 0.643945 |
| 7 7 | 1 1 | 128 | | -0.643945 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.046087 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.046087 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.055037 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.055037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196136
Printed all double excitations greater than 0.039126
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8326157522 22.6566271337
2 0.8703951787 23.6846576229
3 0.8991488099 24.4670837268
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.497396239427076
@@ 1 2 -198.459616812947615
@@ 1 3 -198.430863181824350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0065 %
Double Excitation Contribution (+/-): 0.3870 % / 0.6066 %
||T1||/||T2|| : 9.9825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.266168 |
| 2 2 | 1 1 | 55 | | 0.354523 |
| 3 3 | 1 1 | 70 | | 0.354523 |
| 6 6 | 1 1 | 113 | | 0.559122 |
| 7 7 | 1 1 | 128 | | 0.559122 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.019978 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.023144 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.023144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8555 %
Double Excitation Contribution (+/-): 0.2856 % / 0.8589 %
||T1||/||T2|| : 9.2937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.320325 |
| 3 3 | 1 1 | 70 | | 0.320325 |
| 6 6 | 1 1 | 113 | | -0.622661 |
| 7 7 | 1 1 | 128 | | 0.622661 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.026578 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.025460 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.025460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8098 %
Double Excitation Contribution (+/-): 0.2807 % / 0.9095 %
||T1||/||T2|| : 9.1114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.917317 |
| 5 5 | 1 1 | 85 | | -0.258732 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.025409 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.029372 |
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.024421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021820
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2636242929 7.1735819222
2 0.7400470768 20.1377053415
3 0.8566759383 23.3113380997
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.066387698737685
@@ 2 2 -198.589964914831427
@@ 2 3 -198.473336053403955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5312 %
Double Excitation Contribution : 4.4688 %
||T1||/||T2|| : 4.6236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.940112 |
| 5 6 | 2 1 | 82 | | 0.256592 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.122126 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.061068 |
| 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.044989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195480
Printed all double excitations greater than 0.042279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2544 %
Double Excitation Contribution : 4.7456 %
||T1||/||T2|| : 4.4802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.243071 |
| 5 6 | 2 1 | 82 | | 0.925502 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.049907 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.076717 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.060758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.195197
Printed all double excitations greater than 0.043569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1446 %
Double Excitation Contribution : 6.8554 %
||T1||/||T2|| : 3.6861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.944301 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.152671 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.080321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.193023
Printed all double excitations greater than 0.052366
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2101916779 5.7196065040
2 0.7229195526 19.6716416998
3 0.8375752044 22.7915806927
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.119820313813875
@@ 2 2 -198.607092439033835
@@ 2 3 -198.492436787236159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8129 %
Double Excitation Contribution (+/-): 0.2149 % / 0.9722 %
||T1||/||T2|| : 9.1235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.949812 |
| 5 6 | 2 1 | 82 | | 0.280892 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.048695 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.028124 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.026753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5058 %
Double Excitation Contribution (+/-): 0.3945 % / 1.0997 %
||T1||/||T2|| : 8.1194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.267912 |
| 5 6 | 1 1 | 81 | | -0.261481 |
| 5 6 | 2 1 | 82 | | 0.910083 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.036961 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.040274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.024448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6028 %
Double Excitation Contribution (+/-): 0.6818 % / 1.7153 %
||T1||/||T2|| : 6.3809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.929382 |
| 5 6 | 2 1 | 82 | | 0.235879 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.052321 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.078780 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.041541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197588
Printed all double excitations greater than 0.030966
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2636242929 7.1735819222
2 0.7400470768 20.1377053415
3 0.8566759383 23.3113380997
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.066387698737685
@@ 3 2 -198.589964914831398
@@ 3 3 -198.473336053403926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5312 %
Double Excitation Contribution : 4.4688 %
||T1||/||T2|| : 4.6236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.940112 |
| 5 7 | 2 1 | 90 | | 0.256592 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.122126 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.061068 |
| 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.044989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195480
Printed all double excitations greater than 0.042279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2544 %
Double Excitation Contribution : 4.7456 %
||T1||/||T2|| : 4.4802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.243071 |
| 5 7 | 2 1 | 90 | | 0.925502 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.049907 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.076717 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.060758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.195197
Printed all double excitations greater than 0.043569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1446 %
Double Excitation Contribution : 6.8554 %
||T1||/||T2|| : 3.6861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.944301 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.152671 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.080321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.193023
Printed all double excitations greater than 0.052366
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2101916779 5.7196065040
2 0.7229195526 19.6716416998
3 0.8375752044 22.7915806927
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.119820313813875
@@ 3 2 -198.607092439033835
@@ 3 3 -198.492436787236159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8129 %
Double Excitation Contribution (+/-): 0.2149 % / 0.9722 %
||T1||/||T2|| : 9.1235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.949812 |
| 5 7 | 2 1 | 90 | | 0.280892 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.048695 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.028124 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.026753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5058 %
Double Excitation Contribution (+/-): 0.3945 % / 1.0997 %
||T1||/||T2|| : 8.1194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.267912 |
| 5 7 | 1 1 | 89 | | -0.261481 |
| 5 7 | 2 1 | 90 | | 0.910083 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.036961 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.040274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.024448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6028 %
Double Excitation Contribution (+/-): 0.6818 % / 1.7153 %
||T1||/||T2|| : 6.3809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.929382 |
| 5 7 | 2 1 | 90 | | 0.235879 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.052321 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.078780 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.041541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197588
Printed all double excitations greater than 0.030966
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7175612231 19.5258341365
2 0.8909316691 24.2434839517
3 0.8911299655 24.2488798715
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.612450768555874
@@ 4 2 -198.439080322611488
@@ 4 3 -198.438882026202492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6475 %
Double Excitation Contribution : 99.3525 %
||T1||/||T2|| : 0.0807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.053273 |
| 7 6 | 1 1 | 55 | | -0.053273 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.855269 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.221397 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.221397 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.366123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.016094
Printed all double excitations greater than 0.199351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2851 %
Double Excitation Contribution : 3.7149 %
||T1||/||T2|| : 5.0910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.252641 |
| 3 2 | 1 1 | 17 | | -0.252641 |
| 6 7 | 1 1 | 70 | | 0.644207 |
| 7 6 | 1 1 | 55 | | -0.644207 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.055050 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.055050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196250
Printed all double excitations greater than 0.038548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6251 %
Double Excitation Contribution : 4.3749 %
||T1||/||T2|| : 4.6752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.252300 |
| 3 2 | 1 1 | 17 | | 0.252299 |
| 6 7 | 1 1 | 70 | | 0.642115 |
| 7 6 | 1 1 | 55 | | 0.642115 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.049329 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.054881 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.054881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195576
Printed all double excitations greater than 0.041832
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6983072068 19.0019057020
2 0.8703974397 23.6847191462
3 0.8912789904 24.2529350465
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.631704784831555
@@ 4 2 -198.459614552007196
@@ 4 3 -198.438733001259749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2008 %
Double Excitation Contribution (+/-): 0.2176 % / 97.5816 %
||T1||/||T2|| : 0.1500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.099091 |
| 7 6 | 1 1 | 55 | | 0.099091 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.865713 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.223630 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.223630 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.316624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.029670
Printed all double excitations greater than 0.197787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8556 %
Double Excitation Contribution (+/-): 0.2857 % / 0.8587 %
||T1||/||T2|| : 9.2942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.320316 |
| 3 2 | 1 1 | 17 | | 0.320316 |
| 6 7 | 1 1 | 70 | | 0.622665 |
| 7 6 | 1 1 | 55 | | 0.622665 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.025452 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.025452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021395
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6334 %
Double Excitation Contribution (+/-): 0.3091 % / 1.0575 %
||T1||/||T2|| : 8.4956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.265692 |
| 3 2 | 1 1 | 17 | | -0.265692 |
| 6 7 | 1 1 | 70 | | 0.648042 |
| 7 6 | 1 1 | 55 | | -0.648042 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.027532 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.027532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023380
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6346384938 17.2693918889
2 0.7611936884 20.7131339131
3 0.8396223482 22.8472863070
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.695373497888113
@@ 5 2 -198.568818303280665
@@ 5 3 -198.490389643517858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8279 %
Double Excitation Contribution : 4.1721 %
||T1||/||T2|| : 4.7925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.324806 |
| 3 7 | 1 1 | 129 | | 0.324806 |
| 5 1 | 1 2 | 29 | | 0.836467 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.051183 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.089205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.195783
Printed all double excitations greater than 0.040852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7306 %
Double Excitation Contribution : 4.2694 %
||T1||/||T2|| : 4.7352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.687890 |
| 3 7 | 1 1 | 129 | | -0.687890 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.066023 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.066023 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.060079 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.060079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195684
Printed all double excitations greater than 0.041325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0763 %
Double Excitation Contribution : 4.9237 %
||T1||/||T2|| : 4.3943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.586215 |
| 3 7 | 1 1 | 129 | | 0.586215 |
| 5 1 | 1 2 | 29 | | -0.425362 |
| 5 1 | 2 2 | 30 | | 0.222122 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.069972 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.069972 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.055789 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.051557 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.051557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.195014
Printed all double excitations greater than 0.044379
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4124758785 11.2240396062
2 0.7219852009 19.6462166952
3 0.7451150726 20.2756125213
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.917536113213629
@@ 5 2 -198.608026790789268
@@ 5 3 -198.584896919071554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3773 %
Double Excitation Contribution (+/-): 0.1317 % / 0.4911 %
||T1||/||T2|| : 12.6328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.942263 |
| 5 1 | 2 2 | 30 | | 0.309821 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003276 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007144 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.009328 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009145 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006038 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005045 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007038 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.003757 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.004109 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.003186 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.004351 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.011964 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005294 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004512 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004512 |
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.003906 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.005788 |
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | -0.003853 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006193 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003755 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006193 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003755 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.011612 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.008514 |
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.003572 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003501 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003501 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009543 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004178 |
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004655 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004141 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003363 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007038 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012461 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.007067 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003845 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005982 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008371 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.005979 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003853 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.005204 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.006733 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.004323 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003249 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003766 |
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003374 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003853 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.005204 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.006733 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.004323 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003249 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003766 |
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003374 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003940 |
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003198 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003947 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | -0.004014 |
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.004999 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003204 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003940 |
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003198 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003947 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.006930 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003644 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004056 |
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003450 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003317 |
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003644 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004056 |
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003450 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003317 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003543 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006637 |
| 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003166 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003591 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003183 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004641 |
| 6 6 2 6 | 9 1 1 1 | 65 113 | (-) 16081 | 0.003296 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003587 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003687 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003658 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.007298 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.011016 |
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.003634 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003591 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003183 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004641 |
| 5 7 1 7 | 22 1 2 1 | 50 128 | (-) 18211 | 0.003296 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003587 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003687 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.007298 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.011016 |
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.003634 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003658 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007014 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.003959 |
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.003642 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003726 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003208 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008249 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003503 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004448 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.003690 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.004891 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.004478 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.004862 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.006911 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.003903 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007014 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.003959 |
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.003642 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003726 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003208 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008249 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003503 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004448 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.003690 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.004891 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.004478 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.004862 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.006911 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.003903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.003156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3757 %
Double Excitation Contribution (+/-): 0.4441 % / 1.1801 %
||T1||/||T2|| : 7.7825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.684788 |
| 3 7 | 1 1 | 129 | | 0.684788 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.033379 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.033379 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.026339 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.040209 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.026339 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.040209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198369
Printed all double excitations greater than 0.025489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7631 %
Double Excitation Contribution (+/-): 0.3950 % / 1.8419 %
||T1||/||T2|| : 6.6110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.692689 |
| 3 7 | 1 1 | 129 | | 0.692689 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.033442 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.033442 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.060772 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.060772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197750
Printed all double excitations greater than 0.029912
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4459572020 12.1351127653
2 0.6561974891 17.8560419941
3 0.8399955798 22.8574424570
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.884054789656915
@@ 6 2 -198.673814502554478
@@ 6 3 -198.490016411863195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4627 %
Double Excitation Contribution : 8.5373 %
||T1||/||T2|| : 3.2731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.919791 |
| 5 2 | 2 1 | 32 | | 0.252250 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.201421 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.066613 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.087707 |
| 7 2 3 1 | 10 1 1 1 | 81 1 | 81 | -0.063096 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.063688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.191272
Printed all double excitations greater than 0.058437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5076 %
Double Excitation Contribution : 4.4924 %
||T1||/||T2|| : 4.6108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.962677 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.054646 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.090327 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.045600 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.052853 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.046681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195456
Printed all double excitations greater than 0.042390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4016 %
Double Excitation Contribution : 4.5984 %
||T1||/||T2|| : 4.5549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.943546 |
| 5 2 | 2 1 | 32 | | 0.210939 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.047523 |
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.050962 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.079532 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.050403 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.045407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195347
Printed all double excitations greater than 0.042888
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4107271996 11.1764556342
2 0.6416743384 17.4608469596
3 0.8330609570 22.6687417709
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.919284792062655
@@ 6 2 -198.688337653287277
@@ 6 3 -198.496951034688323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2939 %
Double Excitation Contribution (+/-): 0.2019 % / 1.5042 %
||T1||/||T2|| : 7.5903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.948686 |
| 5 2 | 2 1 | 32 | | 0.274201 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.075905 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.039512 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.029137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5507 %
Double Excitation Contribution (+/-): 0.4196 % / 1.0297 %
||T1||/||T2|| : 8.2462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.975165 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.027093 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.045742 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.037525 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.025166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2928 %
Double Excitation Contribution (+/-): 0.3907 % / 1.3166 %
||T1||/||T2|| : 7.5877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.948857 |
| 5 2 | 2 1 | 32 | | 0.251559 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.037623 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.026261 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.039329 |
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.035996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198285
Printed all double excitations greater than 0.026132
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4459572020 12.1351127653
2 0.6561974891 17.8560419941
3 0.8399955798 22.8574424570
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.884054789656915
@@ 7 2 -198.673814502554478
@@ 7 3 -198.490016411863166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4627 %
Double Excitation Contribution : 8.5373 %
||T1||/||T2|| : 3.2731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.919791 |
| 5 3 | 2 1 | 40 | | 0.252250 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.201421 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.066613 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.087707 |
| 1 3 5 1 | 3 1 1 1 | 89 1 | 89 | -0.063096 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.063688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.191272
Printed all double excitations greater than 0.058437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5076 %
Double Excitation Contribution : 4.4924 %
||T1||/||T2|| : 4.6108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.962677 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.054646 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.090327 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.045600 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.052853 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.046681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195456
Printed all double excitations greater than 0.042390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4016 %
Double Excitation Contribution : 4.5984 %
||T1||/||T2|| : 4.5549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.943546 |
| 5 3 | 2 1 | 40 | | 0.210939 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.047523 |
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.050962 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.079532 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.050403 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.045407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195347
Printed all double excitations greater than 0.042888
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4107271996 11.1764556342
2 0.6416743384 17.4608469596
3 0.8330609570 22.6687417709
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.919284792062655
@@ 7 2 -198.688337653287277
@@ 7 3 -198.496951034688323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2939 %
Double Excitation Contribution (+/-): 0.2019 % / 1.5042 %
||T1||/||T2|| : 7.5903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.948686 |
| 5 3 | 2 1 | 40 | | 0.274201 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.075905 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.039512 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.029137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5507 %
Double Excitation Contribution (+/-): 0.4196 % / 1.0297 %
||T1||/||T2|| : 8.2462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.975165 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.027093 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.045742 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.037525 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.025166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2928 %
Double Excitation Contribution (+/-): 0.3907 % / 1.3166 %
||T1||/||T2|| : 7.5877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.948857 |
| 5 3 | 2 1 | 40 | | 0.251559 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.037623 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.026261 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.039329 |
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.035996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198285
Printed all double excitations greater than 0.026132
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7602192158 20.6866171645
2 0.7611938105 20.7131372359
3 0.7982874402 21.7225062451
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.569792775891585
@@ 8 2 -198.568818181171252
@@ 8 3 -198.531724551480949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6813 %
Double Excitation Contribution : 11.3187 %
||T1||/||T2|| : 2.7991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.662323 |
| 3 6 | 1 1 | 55 | | 0.662323 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.179841 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.179841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.188341
Printed all double excitations greater than 0.067287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7305 %
Double Excitation Contribution : 4.2695 %
||T1||/||T2|| : 4.7352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.687890 |
| 3 6 | 1 1 | 55 | | 0.687890 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.066023 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.066023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195684
Printed all double excitations greater than 0.041326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.3037 %
Double Excitation Contribution : 89.6963 %
||T1||/||T2|| : 0.3389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.221704 |
| 3 6 | 1 1 | 55 | | 0.221704 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.627571 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.627571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.064199
Printed all double excitations greater than 0.189416
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7451156214 20.2756274558
2 0.7633481617 20.7717601133
3 0.8004493557 21.7813349581
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.584896370236009
@@ 8 2 -198.566663830000294
@@ 8 3 -198.529562635991937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7631 %
Double Excitation Contribution (+/-): 0.3950 % / 1.8419 %
||T1||/||T2|| : 6.6109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.692688 |
| 3 6 | 1 1 | 55 | | 0.692688 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.033444 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.033444 |
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.060776 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.060776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197750
Printed all double excitations greater than 0.029913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5262 %
Double Excitation Contribution (+/-): 0.4142 % / 1.0597 %
||T1||/||T2|| : 8.1762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.697490 |
| 3 6 | 1 1 | 55 | | 0.697490 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.033587 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.033587 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.027080 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.027080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9686 %
Double Excitation Contribution (+/-): 0.1989 % / 83.8324 %
||T1||/||T2|| : 0.4359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.267680 |
| 3 6 | 1 1 | 55 | | 0.267680 |
| 6 3 | 1 1 | 32 | | 0.085975 |
| 7 2 | 1 1 | 17 | | 0.085975 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.607561 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.607561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.079922
Printed all double excitations greater than 0.183337
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -199.3300119916758888
Iter. 1: Coupled cluster CC3 energy : -199.3486168867986805
Iter. 2: Coupled cluster CC3 energy : -199.3477032766792831
Iter. 3: Coupled cluster CC3 energy : -199.3483479236550693
Iter. 4: Coupled cluster CC3 energy : -199.3484036156151831
Iter. 5: Coupled cluster CC3 energy : -199.3483881254845187
Iter. 6: Coupled cluster CC3 energy : -199.3483861791808920
Iter. 7: Coupled cluster CC3 energy : -199.3483878960570621
Iter. 8: Coupled cluster CC3 energy : -199.3483867812351207
Iter. 9: Coupled cluster CC3 energy : -199.3483869542999685
Iter. 10: Coupled cluster CC3 energy : -199.3483868881889123
Iter. 11: Coupled cluster CC3 energy : -199.3483869180022907
Iter. 12: Coupled cluster CC3 energy : -199.3483869194423050
CC3 energy converged to within 0.10D-07 is -199.348386919442
Final 2-norm of the CC vector function: 1.10765710D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7711611627
Total RSTAR energy: -199.3300119917
Total CC3 energy: -199.3483869194
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54875
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.891130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5422890892 14.7564367594
2 0.5604731388 15.2512499186
3 0.8913668367 24.2553254666
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.806097830231067
@@ 1 2 -198.787913780666400
@@ 1 3 -198.457020082701774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2938 %
Double Excitation Contribution : 99.7062 %
||T1||/||T2|| : 0.0543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.011221 |
| 3 3 | 1 1 | 70 | | -0.011221 |
| 6 6 | 1 1 | 113 | | -0.033733 |
| 6 6 | 2 1 | 114 | | -0.011249 |
| 7 7 | 1 1 | 128 | | 0.033733 |
| 7 7 | 2 1 | 129 | | 0.011249 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.587996 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.301765 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.587996 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.301765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.010842
Printed all double excitations greater than 0.199706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9707 %
Double Excitation Contribution : 99.0293 %
||T1||/||T2|| : 0.0990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | -0.078096 |
| 6 6 | 1 1 | 113 | | 0.033800 |
| 7 7 | 1 1 | 128 | | 0.033800 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.574218 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.295182 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.574218 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.295182 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.225201 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.225201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.019705
Printed all double excitations greater than 0.199027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0786 %
Double Excitation Contribution : 4.9214 %
||T1||/||T2|| : 4.3954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.249423 |
| 3 3 | 1 1 | 70 | | -0.249423 |
| 6 6 | 1 1 | 113 | | 0.641045 |
| 7 7 | 1 1 | 128 | | -0.641045 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.053924 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.053924 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.065357 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.065357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195017
Printed all double excitations greater than 0.044368
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.891367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542282 14.756234
2 0.560466 15.251066
3 0.891367 24.255338
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.457019635504196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2938 %
Double Excitation Contribution : 99.7062 %
||T1||/||T2|| : 0.0543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.011222 |
| 3 3 | 1 1 | 70 | | -0.011222 |
| 6 6 | 1 1 | 113 | | -0.033732 |
| 6 6 | 2 1 | 114 | | -0.011249 |
| 7 7 | 1 1 | 128 | | 0.033732 |
| 7 7 | 2 1 | 129 | | 0.011249 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.587996 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.301765 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.587996 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.301765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.010841
Printed all double excitations greater than 0.199706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9707 %
Double Excitation Contribution : 99.0293 %
||T1||/||T2|| : 0.0990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | -0.078096 |
| 6 6 | 1 1 | 113 | | 0.033800 |
| 7 7 | 1 1 | 128 | | 0.033800 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.574218 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.295182 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.574218 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.295182 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.225201 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.225201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.019705
Printed all double excitations greater than 0.199027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0786 %
Double Excitation Contribution : 4.9214 %
||T1||/||T2|| : 4.3954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.249423 |
| 3 3 | 1 1 | 70 | | -0.249423 |
| 6 6 | 1 1 | 113 | | 0.641045 |
| 7 7 | 1 1 | 128 | | -0.641045 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.053924 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.053924 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.065357 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.065357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195017
Printed all double excitations greater than 0.044368
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.560466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.552515 15.034695
2 0.569810 15.505329
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.569810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.552248 15.027430
2 0.569565 15.498644
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.569565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.552255 15.027611
2 0.569571 15.498810
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.778816125188285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3160 %
Double Excitation Contribution : 99.6840 %
||T1||/||T2|| : 0.0563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.011685 |
| 3 3 | 1 1 | 70 | | -0.011685 |
| 6 6 | 1 1 | 113 | | -0.035140 |
| 6 6 | 2 1 | 114 | | -0.011355 |
| 7 7 | 1 1 | 128 | | 0.035140 |
| 7 7 | 2 1 | 129 | | 0.011355 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.584951 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.303272 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.584951 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.303272 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.204189 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.204189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.011242
Printed all double excitations greater than 0.199684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0035 %
Double Excitation Contribution : 98.9965 %
||T1||/||T2|| : 0.1007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | -0.078763 |
| 6 6 | 1 1 | 113 | | 0.035091 |
| 7 7 | 1 1 | 128 | | 0.035091 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.571716 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.296494 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.571716 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.296494 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.228629 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.228629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.020035
Printed all double excitations greater than 0.198994
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.552255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.552751 15.041109
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.552751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.552737 15.040745
Converged root to diff. 0.000013 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.795649679220617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3170 %
Double Excitation Contribution : 99.6830 %
||T1||/||T2|| : 0.0564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.011701 |
| 3 3 | 1 1 | 70 | | -0.011701 |
| 6 6 | 1 1 | 113 | | -0.035206 |
| 6 6 | 2 1 | 114 | | -0.011360 |
| 7 7 | 1 1 | 128 | | 0.035206 |
| 7 7 | 2 1 | 129 | | 0.011360 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.584810 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.303343 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.584810 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.303343 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.204420 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.204420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.011261
Printed all double excitations greater than 0.199683
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.899149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8345693903 22.7097883282
2 0.8716817417 23.7196667815
3 0.8966873365 24.4001036292
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.513817529182262
@@ 1 2 -198.476705177769531
@@ 1 3 -198.451699582959378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7038 %
Double Excitation Contribution (+/-): 0.5084 % / 0.7878 %
||T1||/||T2|| : 8.7263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.276187 |
| 2 2 | 1 1 | 55 | | 0.356082 |
| 3 3 | 1 1 | 70 | | 0.356082 |
| 6 6 | 1 1 | 113 | | 0.553938 |
| 7 7 | 1 1 | 128 | | 0.553938 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.024436 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.026735 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198700
Printed all double excitations greater than 0.022770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5089 %
Double Excitation Contribution (+/-): 0.3657 % / 1.1253 %
||T1||/||T2|| : 8.1281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.322787 |
| 3 3 | 1 1 | 70 | | 0.322787 |
| 6 6 | 1 1 | 113 | | -0.619912 |
| 7 7 | 1 1 | 128 | | 0.619912 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.032464 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.029849 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.029849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.024422
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4306 %
Double Excitation Contribution (+/-): 0.3595 % / 1.2099 %
||T1||/||T2|| : 7.9196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.911376 |
| 5 5 | 1 1 | 85 | | -0.269093 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | -0.025485 |
| 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | -0.025485 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.028994 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.035118 |
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.027252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025055
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.896687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.834563 22.709611
2 0.871674 23.719459
3 0.896684 24.400019
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.451702709880379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7038 %
Double Excitation Contribution (+/-): 0.5084 % / 0.7878 %
||T1||/||T2|| : 8.7263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.276176 |
| 2 2 | 1 1 | 55 | | 0.356083 |
| 3 3 | 1 1 | 70 | | 0.356083 |
| 6 6 | 1 1 | 113 | | 0.553940 |
| 7 7 | 1 1 | 128 | | 0.553940 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.024436 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.026735 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198700
Printed all double excitations greater than 0.022770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5089 %
Double Excitation Contribution (+/-): 0.3657 % / 1.1253 %
||T1||/||T2|| : 8.1281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.322787 |
| 3 3 | 1 1 | 70 | | 0.322787 |
| 6 6 | 1 1 | 113 | | -0.619912 |
| 7 7 | 1 1 | 128 | | 0.619912 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.032464 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.029849 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.029849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.024422
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4306 %
Double Excitation Contribution (+/-): 0.3595 % / 1.2099 %
||T1||/||T2|| : 7.9196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.911379 |
| 5 5 | 1 1 | 85 | | -0.269092 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | -0.025485 |
| 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | -0.025485 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.028994 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.035118 |
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.027252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025055
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.871674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.834539 22.708967
2 0.871653 23.718898
Converged root to diff. 0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.476733430191160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7058 %
Double Excitation Contribution (+/-): 0.5074 % / 0.7868 %
||T1||/||T2|| : 8.7330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.276167 |
| 2 2 | 1 1 | 55 | | 0.356072 |
| 3 3 | 1 1 | 70 | | 0.356072 |
| 6 6 | 1 1 | 113 | | 0.553961 |
| 7 7 | 1 1 | 128 | | 0.553961 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.024400 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.026713 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5114 %
Double Excitation Contribution (+/-): 0.3650 % / 1.1235 %
||T1||/||T2|| : 8.1350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.322764 |
| 3 3 | 1 1 | 70 | | 0.322764 |
| 6 6 | 1 1 | 113 | | -0.619935 |
| 7 7 | 1 1 | 128 | | 0.619935 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.032420 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.029823 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.029823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024402
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.834539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.834497 22.707807
Converged root to diff. 0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.513890329956098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7095 %
Double Excitation Contribution (+/-): 0.5056 % / 0.7849 %
||T1||/||T2|| : 8.7457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.276092 |
| 2 2 | 1 1 | 55 | | 0.356081 |
| 3 3 | 1 1 | 70 | | 0.356081 |
| 6 6 | 1 1 | 113 | | 0.553992 |
| 7 7 | 1 1 | 128 | | 0.553992 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.024330 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.026669 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022720
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.856676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2611275535 7.1056421860
2 0.7382785578 20.0895814901
3 0.8511519416 23.1610225044
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.087259365944476
@@ 2 2 -198.610108361650219
@@ 2 3 -198.497234977826764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3009 %
Double Excitation Contribution : 5.6991 %
||T1||/||T2|| : 4.0678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.933391 |
| 5 6 | 2 1 | 82 | | 0.257361 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.147177 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.071031 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.048878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.194217
Printed all double excitations greater than 0.047745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3364 %
Double Excitation Contribution : 6.6636 %
||T1||/||T2|| : 3.7426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.245873 |
| 5 6 | 2 1 | 82 | | 0.915915 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.053845 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.067823 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.091996 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.069547 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.052935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.193222
Printed all double excitations greater than 0.051628
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3379 %
Double Excitation Contribution : 10.6621 %
||T1||/||T2|| : 2.8947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.929623 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.069537 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.207650 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.099787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.189037
Printed all double excitations greater than 0.065306
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.851152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261135 7.105839
2 0.738278 20.089566
3 0.851153 23.161055
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.497233787913274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3010 %
Double Excitation Contribution : 5.6990 %
||T1||/||T2|| : 4.0678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.933394 |
| 5 6 | 2 1 | 82 | | 0.257352 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.147175 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.071030 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.048881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.194217
Printed all double excitations greater than 0.047745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3398 %
Double Excitation Contribution : 6.6602 %
||T1||/||T2|| : 3.7436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.245858 |
| 5 6 | 2 1 | 82 | | 0.915936 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.053824 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.067799 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.091974 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.069537 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.052912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.193225
Printed all double excitations greater than 0.051615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3438 %
Double Excitation Contribution : 10.6562 %
||T1||/||T2|| : 2.8955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.929651 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.069523 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.207590 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.099768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.189044
Printed all double excitations greater than 0.065288
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.738278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261313 7.110697
2 0.738240 20.088541
Converged root to diff. 0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.610146602215622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3314 %
Double Excitation Contribution : 5.6686 %
||T1||/||T2|| : 4.0794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.933601 |
| 5 6 | 2 1 | 82 | | 0.257191 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.146605 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.070834 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.048722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.194249
Printed all double excitations greater than 0.047618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4157 %
Double Excitation Contribution : 6.5843 %
||T1||/||T2|| : 3.7667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.245551 |
| 5 6 | 2 1 | 82 | | 0.916449 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.053131 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.067052 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.091559 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.069336 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.052369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.193304
Printed all double excitations greater than 0.051320
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262008 7.129603
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262007 7.129582
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.086379592310209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4384 %
Double Excitation Contribution : 5.5616 %
||T1||/||T2|| : 4.1208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.934331 |
| 5 6 | 2 1 | 82 | | 0.256626 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.144570 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.070115 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.048143 |
| 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.047366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.194359
Printed all double excitations greater than 0.047166
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.837575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2089384781 5.6855052026
2 0.7217334549 19.6393663378
3 0.8327139996 22.6593005812
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.139448441387032
@@ 2 2 -198.626653464565010
@@ 2 3 -198.515672919803393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5186 %
Double Excitation Contribution (+/-): 0.2502 % / 1.2312 %
||T1||/||T2|| : 8.1550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.947582 |
| 5 6 | 2 1 | 82 | | 0.283243 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.058803 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.032487 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.031078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8703 %
Double Excitation Contribution (+/-): 0.5639 % / 1.5658 %
||T1||/||T2|| : 6.7791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.262209 |
| 5 6 | 1 1 | 81 | | -0.267280 |
| 5 6 | 2 1 | 82 | | 0.906471 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.044115 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.048606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197859
Printed all double excitations greater than 0.029187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1974 %
Double Excitation Contribution (+/-): 1.0470 % / 2.7556 %
||T1||/||T2|| : 5.0297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.930157 |
| 5 6 | 2 1 | 82 | | 0.213657 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.068953 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.108498 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.052127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196161
Printed all double excitations greater than 0.039001
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.832714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208938 5.685493
2 0.721716 19.638891
3 0.832712 22.659258
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.515674489309959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5186 %
Double Excitation Contribution (+/-): 0.2502 % / 1.2312 %
||T1||/||T2|| : 8.1550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.947585 |
| 5 6 | 2 1 | 82 | | 0.283232 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.058803 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.032488 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.031078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8705 %
Double Excitation Contribution (+/-): 0.5638 % / 1.5657 %
||T1||/||T2|| : 6.7793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.262207 |
| 5 6 | 1 1 | 81 | | -0.267257 |
| 5 6 | 2 1 | 82 | | 0.906479 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.044110 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.048603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197859
Printed all double excitations greater than 0.029186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1993 %
Double Excitation Contribution (+/-): 1.0465 % / 2.7542 %
||T1||/||T2|| : 5.0310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.930162 |
| 5 6 | 2 1 | 82 | | 0.213687 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.068936 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.108470 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.052119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196162
Printed all double excitations greater than 0.038991
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.721716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209098 5.689839
2 0.721683 19.638006
Converged root to diff. 0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.626703439916639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5262 %
Double Excitation Contribution (+/-): 0.2492 % / 1.2246 %
||T1||/||T2|| : 8.1762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.947683 |
| 5 6 | 2 1 | 82 | | 0.283040 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.058581 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.032407 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.030937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8956 %
Double Excitation Contribution (+/-): 0.5569 % / 1.5475 %
||T1||/||T2|| : 6.8205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.262040 |
| 5 6 | 1 1 | 81 | | -0.266878 |
| 5 6 | 2 1 | 82 | | 0.906786 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.043867 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.048368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197884
Printed all double excitations greater than 0.029013
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209765 5.707991
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209765 5.707990
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.138622132309081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5558 %
Double Excitation Contribution (+/-): 0.2459 % / 1.1984 %
||T1||/||T2|| : 8.2608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.948059 |
| 5 6 | 2 1 | 82 | | 0.282314 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.057636 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.032065 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.030416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024035
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.856676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2611275535 7.1056421860
2 0.7382785578 20.0895814901
3 0.8511519416 23.1610225044
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.087259365944448
@@ 3 2 -198.610108361650219
@@ 3 3 -198.497234977826707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3009 %
Double Excitation Contribution : 5.6991 %
||T1||/||T2|| : 4.0678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.933391 |
| 5 7 | 2 1 | 90 | | 0.257361 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.147177 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.071031 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.048878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.194217
Printed all double excitations greater than 0.047745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3364 %
Double Excitation Contribution : 6.6636 %
||T1||/||T2|| : 3.7426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.245873 |
| 5 7 | 2 1 | 90 | | 0.915915 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.053845 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.067823 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.091996 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.069547 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.052935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.193222
Printed all double excitations greater than 0.051628
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3379 %
Double Excitation Contribution : 10.6621 %
||T1||/||T2|| : 2.8947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.929623 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.069537 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.207650 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.099787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.189037
Printed all double excitations greater than 0.065306
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.851152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261135 7.105839
2 0.738278 20.089566
3 0.851153 23.161055
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.497233787913217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3010 %
Double Excitation Contribution : 5.6990 %
||T1||/||T2|| : 4.0678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.933394 |
| 5 7 | 2 1 | 90 | | 0.257352 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.147175 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.071030 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.048881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.194217
Printed all double excitations greater than 0.047745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3398 %
Double Excitation Contribution : 6.6602 %
||T1||/||T2|| : 3.7436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.245858 |
| 5 7 | 2 1 | 90 | | 0.915936 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.053824 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.067799 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.091974 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.069537 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.052912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.193225
Printed all double excitations greater than 0.051615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3438 %
Double Excitation Contribution : 10.6562 %
||T1||/||T2|| : 2.8955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.929651 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.069523 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.207590 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.099768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.189044
Printed all double excitations greater than 0.065288
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.738278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261313 7.110697
2 0.738240 20.088541
Converged root to diff. 0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.610146602215593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3314 %
Double Excitation Contribution : 5.6686 %
||T1||/||T2|| : 4.0794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.933601 |
| 5 7 | 2 1 | 90 | | 0.257191 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.146605 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.070834 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.048722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.194249
Printed all double excitations greater than 0.047618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4157 %
Double Excitation Contribution : 6.5843 %
||T1||/||T2|| : 3.7667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.245551 |
| 5 7 | 2 1 | 90 | | 0.916449 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.053131 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.067052 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.091559 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.069336 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.052369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.193304
Printed all double excitations greater than 0.051320
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262008 7.129603
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262007 7.129582
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.086379592310209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4384 %
Double Excitation Contribution : 5.5616 %
||T1||/||T2|| : 4.1208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.934331 |
| 5 7 | 2 1 | 90 | | 0.256626 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.144570 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.070115 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.048143 |
| 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.047366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.194359
Printed all double excitations greater than 0.047166
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.837575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2089384781 5.6855052026
2 0.7217334549 19.6393663378
3 0.8327139996 22.6593005812
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.139448441387032
@@ 3 2 -198.626653464565010
@@ 3 3 -198.515672919803364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5186 %
Double Excitation Contribution (+/-): 0.2502 % / 1.2312 %
||T1||/||T2|| : 8.1550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.947582 |
| 5 7 | 2 1 | 90 | | 0.283243 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.058803 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.032487 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.031078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8703 %
Double Excitation Contribution (+/-): 0.5639 % / 1.5658 %
||T1||/||T2|| : 6.7791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.262209 |
| 5 7 | 1 1 | 89 | | -0.267280 |
| 5 7 | 2 1 | 90 | | 0.906471 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.044115 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.048606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197859
Printed all double excitations greater than 0.029187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1974 %
Double Excitation Contribution (+/-): 1.0470 % / 2.7556 %
||T1||/||T2|| : 5.0297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.930157 |
| 5 7 | 2 1 | 90 | | 0.213657 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.068953 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.108498 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.052127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196161
Printed all double excitations greater than 0.039001
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.832714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208938 5.685493
2 0.721716 19.638891
3 0.832712 22.659258
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.515674489309902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5186 %
Double Excitation Contribution (+/-): 0.2502 % / 1.2312 %
||T1||/||T2|| : 8.1550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.947585 |
| 5 7 | 2 1 | 90 | | 0.283232 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.058803 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.032488 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.031078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8705 %
Double Excitation Contribution (+/-): 0.5638 % / 1.5657 %
||T1||/||T2|| : 6.7793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.262207 |
| 5 7 | 1 1 | 89 | | -0.267257 |
| 5 7 | 2 1 | 90 | | 0.906479 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.044110 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.048603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197859
Printed all double excitations greater than 0.029186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1993 %
Double Excitation Contribution (+/-): 1.0465 % / 2.7542 %
||T1||/||T2|| : 5.0310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.930162 |
| 5 7 | 2 1 | 90 | | 0.213687 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.068936 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.108470 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.052119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196162
Printed all double excitations greater than 0.038991
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.721716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209098 5.689839
2 0.721683 19.638006
Converged root to diff. 0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.626703439916611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5262 %
Double Excitation Contribution (+/-): 0.2492 % / 1.2246 %
||T1||/||T2|| : 8.1762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.947683 |
| 5 7 | 2 1 | 90 | | 0.283040 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.058581 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.032407 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.030937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8956 %
Double Excitation Contribution (+/-): 0.5569 % / 1.5475 %
||T1||/||T2|| : 6.8205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.262040 |
| 5 7 | 1 1 | 89 | | -0.266878 |
| 5 7 | 2 1 | 90 | | 0.906786 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.043867 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.048368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197884
Printed all double excitations greater than 0.029013
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209765 5.707991
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209765 5.707990
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.138622132309081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5558 %
Double Excitation Contribution (+/-): 0.2459 % / 1.1984 %
||T1||/||T2|| : 8.2608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.948059 |
| 5 7 | 2 1 | 90 | | 0.282314 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.057636 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.032065 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.030416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024035
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.891130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5422888434 14.7564300704
2 0.8913673580 24.2553396509
3 0.8919730304 24.2718208362
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.806098076047022
@@ 4 2 -198.457019561437249
@@ 4 3 -198.456413889001851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1658 %
Double Excitation Contribution : 99.8342 %
||T1||/||T2|| : 0.0408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.008429 |
| 3 2 | 1 1 | 17 | | 0.008429 |
| 6 7 | 1 1 | 70 | | -0.025337 |
| 6 7 | 2 1 | 71 | | -0.008450 |
| 7 6 | 1 1 | 55 | | -0.025337 |
| 7 6 | 2 1 | 56 | | -0.008450 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.883296 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.226659 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.226659 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.299274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.008143
Printed all double excitations greater than 0.199834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4540 %
Double Excitation Contribution : 5.5460 %
||T1||/||T2|| : 4.1269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.248627 |
| 3 2 | 1 1 | 17 | | 0.248627 |
| 6 7 | 1 1 | 70 | | 0.638927 |
| 7 6 | 1 1 | 55 | | 0.638927 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.065141 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.065141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194375
Printed all double excitations greater than 0.047100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1894 %
Double Excitation Contribution : 4.8106 %
||T1||/||T2|| : 4.4483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.250038 |
| 3 2 | 1 1 | 17 | | -0.250038 |
| 6 7 | 1 1 | 70 | | 0.640920 |
| 7 6 | 1 1 | 55 | | -0.640920 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.065273 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.065273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195130
Printed all double excitations greater than 0.043866
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.891973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542261 14.755660
2 0.891369 24.255374
3 0.891975 24.271862
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.456412367904363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1658 %
Double Excitation Contribution : 99.8342 %
||T1||/||T2|| : 0.0407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.008430 |
| 3 2 | 1 1 | 17 | | 0.008430 |
| 6 7 | 1 1 | 70 | | -0.025335 |
| 6 7 | 2 1 | 71 | | -0.008450 |
| 7 6 | 1 1 | 55 | | -0.025335 |
| 7 6 | 2 1 | 56 | | -0.008450 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.883296 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.226659 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.226659 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.299274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.008143
Printed all double excitations greater than 0.199834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4540 %
Double Excitation Contribution : 5.5460 %
||T1||/||T2|| : 4.1269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.248627 |
| 3 2 | 1 1 | 17 | | 0.248627 |
| 6 7 | 1 1 | 70 | | 0.638927 |
| 7 6 | 1 1 | 55 | | 0.638927 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.065141 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.065141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194375
Printed all double excitations greater than 0.047100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1894 %
Double Excitation Contribution : 4.8106 %
||T1||/||T2|| : 4.4483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.250038 |
| 3 2 | 1 1 | 17 | | -0.250038 |
| 6 7 | 1 1 | 70 | | 0.640920 |
| 7 6 | 1 1 | 55 | | -0.640920 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.065273 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.065273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195130
Printed all double excitations greater than 0.043866
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.891369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542281 14.756212
2 0.891368 24.255349
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.457019201677412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1658 %
Double Excitation Contribution : 99.8342 %
||T1||/||T2|| : 0.0407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.008429 |
| 3 2 | 1 1 | 17 | | 0.008429 |
| 6 7 | 1 1 | 70 | | -0.025336 |
| 6 7 | 2 1 | 71 | | -0.008450 |
| 7 6 | 1 1 | 55 | | -0.025336 |
| 7 6 | 2 1 | 56 | | -0.008450 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.883296 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.226659 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.226659 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.299274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.008143
Printed all double excitations greater than 0.199834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4540 %
Double Excitation Contribution : 5.5460 %
||T1||/||T2|| : 4.1269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.248627 |
| 3 2 | 1 1 | 17 | | 0.248627 |
| 6 7 | 1 1 | 70 | | 0.638927 |
| 7 6 | 1 1 | 55 | | 0.638927 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.065141 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.065141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194375
Printed all double excitations greater than 0.047100
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.542281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553034 15.048817
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.553034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.552728 15.040505
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.552728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.552737 15.040742
Converged root to diff. -0.000009 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.795649803223597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1792 %
Double Excitation Contribution : 99.8208 %
||T1||/||T2|| : 0.0424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.008802 |
| 3 2 | 1 1 | 17 | | 0.008802 |
| 6 7 | 1 1 | 70 | | -0.026470 |
| 6 7 | 2 1 | 71 | | -0.008541 |
| 7 6 | 1 1 | 55 | | -0.026470 |
| 7 6 | 2 1 | 56 | | -0.008541 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.879319 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.228046 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.228046 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.307357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.008467
Printed all double excitations greater than 0.199821
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.891279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5147701175 14.0076074458
2 0.8716731803 23.7194338134
3 0.8915789399 24.2610970880
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.833616801991411
@@ 4 2 -198.476713739189933
@@ 4 3 -198.456807979511211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5700 %
Double Excitation Contribution (+/-): 0.1929 % / 99.2371 %
||T1||/||T2|| : 0.0757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.047128 |
| 6 7 | 2 1 | 71 | | -0.016890 |
| 7 6 | 1 1 | 55 | | 0.047128 |
| 7 6 | 2 1 | 56 | | 0.016890 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.901803 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.228435 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.228435 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.231006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.015100
Printed all double excitations greater than 0.199429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5098 %
Double Excitation Contribution (+/-): 0.3655 % / 1.1247 %
||T1||/||T2|| : 8.1304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.322774 |
| 3 2 | 1 1 | 17 | | 0.322774 |
| 6 7 | 1 1 | 70 | | 0.619922 |
| 7 6 | 1 1 | 55 | | 0.619922 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.029840 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.029840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1079 %
Double Excitation Contribution (+/-): 0.4267 % / 1.4654 %
||T1||/||T2|| : 7.2008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.264601 |
| 3 2 | 1 1 | 17 | | -0.264601 |
| 6 7 | 1 1 | 70 | | 0.646366 |
| 7 6 | 1 1 | 55 | | -0.646366 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.029220 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.032597 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.032597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198099
Printed all double excitations greater than 0.027511
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.891579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514759 14.007302
2 0.871674 23.719459
3 0.891580 24.261124
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.456806980477722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5700 %
Double Excitation Contribution (+/-): 0.1929 % / 99.2371 %
||T1||/||T2|| : 0.0757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.047126 |
| 6 7 | 2 1 | 71 | | -0.016890 |
| 7 6 | 1 1 | 55 | | 0.047126 |
| 7 6 | 2 1 | 56 | | 0.016890 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.901803 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.228435 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.228435 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.231006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.015099
Printed all double excitations greater than 0.199429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5098 %
Double Excitation Contribution (+/-): 0.3655 % / 1.1247 %
||T1||/||T2|| : 8.1304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.322774 |
| 3 2 | 1 1 | 17 | | 0.322774 |
| 6 7 | 1 1 | 70 | | 0.619922 |
| 7 6 | 1 1 | 55 | | 0.619922 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.029840 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.029840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1079 %
Double Excitation Contribution (+/-): 0.4267 % / 1.4654 %
||T1||/||T2|| : 7.2008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.264601 |
| 3 2 | 1 1 | 17 | | -0.264601 |
| 6 7 | 1 1 | 70 | | 0.646366 |
| 7 6 | 1 1 | 55 | | -0.646366 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.029220 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.032597 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.032597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198099
Printed all double excitations greater than 0.027511
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.871674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515503 14.027537
2 0.871654 23.718900
Converged root to diff. 0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.476733354331628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5733 %
Double Excitation Contribution (+/-): 0.1929 % / 99.2339 %
||T1||/||T2|| : 0.0759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.047287 |
| 6 7 | 2 1 | 71 | | -0.016905 |
| 7 6 | 1 1 | 55 | | 0.047287 |
| 7 6 | 2 1 | 56 | | 0.016905 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.901515 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.228567 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.228567 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.231706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.015143
Printed all double excitations greater than 0.199426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5116 %
Double Excitation Contribution (+/-): 0.3650 % / 1.1234 %
||T1||/||T2|| : 8.1354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.322759 |
| 3 2 | 1 1 | 17 | | 0.322759 |
| 6 7 | 1 1 | 70 | | 0.619938 |
| 7 6 | 1 1 | 55 | | 0.619938 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.029821 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.029821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024400
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.515503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527554 14.355486
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.527554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527180 14.345306
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.527180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527192 14.345620
Converged root to diff. -0.000012 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.821195055586031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6241 %
Double Excitation Contribution (+/-): 0.1911 % / 99.1849 %
||T1||/||T2|| : 0.0792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.049648 |
| 6 7 | 2 1 | 71 | | -0.017125 |
| 7 6 | 1 1 | 55 | | 0.049648 |
| 7 6 | 2 1 | 56 | | 0.017125 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.897088 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.230384 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.230384 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.242436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.015800
Printed all double excitations greater than 0.199375
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.839622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6296326312 17.1331754392
2 0.7617075825 20.7271176826
3 0.8355444564 22.7363212269
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.718754288222840
@@ 5 2 -198.586679336958355
@@ 5 3 -198.512842463068523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8646 %
Double Excitation Contribution : 5.1354 %
||T1||/||T2|| : 4.2980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.292226 |
| 3 7 | 1 1 | 129 | | 0.292226 |
| 5 1 | 1 2 | 29 | | 0.855665 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.058256 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.101414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.194797
Printed all double excitations greater than 0.045323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1795 %
Double Excitation Contribution : 5.8205 %
||T1||/||T2|| : 4.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.682203 |
| 3 7 | 1 1 | 129 | | -0.682203 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.078962 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.078962 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.072208 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.072208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194092
Printed all double excitations greater than 0.048252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7047 %
Double Excitation Contribution : 7.2953 %
||T1||/||T2|| : 3.5647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.583361 |
| 3 7 | 1 1 | 129 | | 0.583361 |
| 5 1 | 1 2 | 29 | | -0.412636 |
| 5 1 | 2 2 | 30 | | 0.210084 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.083505 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.083505 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.066469 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.064223 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.064223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.192567
Printed all double excitations greater than 0.054020
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.835544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.629644 17.133483
2 0.761703 20.726985
3 0.835537 22.736114
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.512850069274293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8645 %
Double Excitation Contribution : 5.1355 %
||T1||/||T2|| : 4.2979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.292274 |
| 3 7 | 1 1 | 129 | | 0.292274 |
| 5 1 | 1 2 | 29 | | 0.855631 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.058253 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.101409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.194797
Printed all double excitations greater than 0.045323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1814 %
Double Excitation Contribution : 5.8186 %
||T1||/||T2|| : 4.0232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.682211 |
| 3 7 | 1 1 | 129 | | -0.682211 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.078951 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.078951 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.072188 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.072188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194094
Printed all double excitations greater than 0.048244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7047 %
Double Excitation Contribution : 7.2953 %
||T1||/||T2|| : 3.5648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.583357 |
| 3 7 | 1 1 | 129 | | 0.583357 |
| 5 1 | 1 2 | 29 | | -0.412648 |
| 5 1 | 2 2 | 30 | | 0.210083 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.083504 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.083504 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.066471 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.064222 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.064222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.192567
Printed all double excitations greater than 0.054020
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.761703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.629878 17.139841
2 0.761633 20.725087
Converged root to diff. 0.000070 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.586753949029401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8838 %
Double Excitation Contribution : 5.1162 %
||T1||/||T2|| : 4.3065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.293241 |
| 3 7 | 1 1 | 129 | | 0.293241 |
| 5 1 | 1 2 | 29 | | 0.855080 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.058148 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.101251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.194817
Printed all double excitations greater than 0.045238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2263 %
Double Excitation Contribution : 5.7737 %
||T1||/||T2|| : 4.0398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.682377 |
| 3 7 | 1 1 | 129 | | -0.682377 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.078667 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.078667 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.071855 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.071855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194140
Printed all double excitations greater than 0.048057
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.629878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.630270 17.150520
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.630270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.630269 17.150493
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.718117866287912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9141 %
Double Excitation Contribution : 5.0859 %
||T1||/||T2|| : 4.3200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.294856 |
| 3 7 | 1 1 | 129 | | 0.294856 |
| 5 1 | 1 2 | 29 | | 0.854142 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.057973 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.100984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.194848
Printed all double excitations greater than 0.045104
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.745115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4140539011 11.2669797878
2 0.6464288689 17.5902243147
3 0.6496154791 17.6769363917
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.934333018294438
@@ 5 2 -198.701958050590434
@@ 5 3 -198.698771440299680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2867 %
Double Excitation Contribution (+/-): 0.1456 % / 0.5677 %
||T1||/||T2|| : 11.7978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.942341 |
| 5 1 | 2 2 | 30 | | 0.308827 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007812 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010233 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009619 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006391 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005206 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007554 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004072 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.004291 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.004482 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.012700 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005639 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004587 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004587 |
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004066 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.006022 |
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | -0.003984 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007146 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003898 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007146 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003898 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.012695 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009125 |
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.003760 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003690 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003690 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009927 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004326 |
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004712 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004255 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003452 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007554 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014374 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.007746 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003973 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.006554 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008964 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.006372 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003986 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006037 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.007752 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.004547 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003466 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003990 |
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003495 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003986 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006037 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.007752 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.004547 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003466 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003990 |
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003495 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004173 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003988 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | -0.004002 |
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.005043 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003454 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004173 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003988 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.007516 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003798 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004089 |
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003452 |
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003798 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004089 |
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003452 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003549 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006872 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003906 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004653 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003720 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003729 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003737 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.008019 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.011924 |
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.003910 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003906 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004653 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003720 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003729 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.008019 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.011924 |
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.003910 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003737 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008238 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004125 |
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.004179 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004096 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003392 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009611 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003742 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005209 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004196 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.008367 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.006064 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005376 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007471 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004150 |
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.003777 |
| 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | -0.003401 |
| 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.003401 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008238 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004125 |
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.004179 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004096 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003392 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009611 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003742 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005209 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004196 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.008367 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.006064 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005376 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007471 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004150 |
| 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.003401 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.003777 |
| 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | 0.003401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.003378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2706 %
Double Excitation Contribution (+/-): 0.2026 % / 95.5267 %
||T1||/||T2|| : 0.2112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.142775 |
| 3 7 | 1 1 | 129 | | -0.142775 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.645117 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.645117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.041331
Printed all double excitations greater than 0.195683
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2018 %
Double Excitation Contribution (+/-): 0.2074 % / 92.5908 %
||T1||/||T2|| : 0.2786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.181422 |
| 3 7 | 1 1 | 129 | | -0.181422 |
| 5 1 | 1 2 | 29 | | -0.057334 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.634859 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.634859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.053672
Printed all double excitations greater than 0.192664
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.649615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414200 11.270966
2 0.648579 17.648739
3 0.651734 17.734585
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.651734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414198 11.270905
2 0.648535 17.647530
3 0.651692 17.733430
Converged root to diff. 0.000042 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.696695350586424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2883 %
Double Excitation Contribution (+/-): 0.1454 % / 0.5663 %
||T1||/||T2|| : 11.8118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.942357 |
| 5 1 | 2 2 | 30 | | 0.308789 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007802 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010216 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009613 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006386 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005204 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007546 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004067 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.004289 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.004480 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.012692 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005635 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004583 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004583 |
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004065 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.006021 |
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | -0.003983 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007126 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003897 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007126 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003897 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.012681 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009116 |
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.003758 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003687 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003687 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009923 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004325 |
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004711 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004254 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003451 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007546 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014341 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.007735 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003970 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.006544 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008956 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.006366 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003982 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006018 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.007727 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.004544 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003462 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003986 |
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003493 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003982 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006018 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.007727 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.004544 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003462 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003986 |
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003493 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004170 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003988 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | -0.004004 |
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.005044 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003451 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004170 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003988 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.007504 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003796 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004090 |
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003452 |
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003796 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004090 |
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003452 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003550 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006867 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003897 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004655 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003719 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003729 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003736 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.008006 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.011908 |
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.003906 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003897 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004655 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003719 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003729 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.008006 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.011908 |
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.003906 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003736 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008217 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004124 |
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.004171 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004089 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003389 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009587 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003740 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005191 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004189 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.008287 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.006031 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005363 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007462 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004146 |
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.003766 |
| 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | -0.003390 |
| 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.003390 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008217 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004124 |
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.004171 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004089 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003389 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009587 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003740 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005191 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004189 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.008287 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.006031 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005363 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007462 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004146 |
| 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.003390 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.003766 |
| 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | 0.003390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.003374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4790 %
Double Excitation Contribution (+/-): 0.2029 % / 95.3181 %
||T1||/||T2|| : 0.2165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.146370 |
| 3 7 | 1 1 | 129 | | -0.146370 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.644301 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.644301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.042327
Printed all double excitations greater than 0.195470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.6274 %
Double Excitation Contribution (+/-): 0.2089 % / 92.1636 %
||T1||/||T2|| : 0.2874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.187121 |
| 3 7 | 1 1 | 129 | | -0.187121 |
| 5 1 | 1 2 | 29 | | -0.057350 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.633275 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.633275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.055236
Printed all double excitations greater than 0.192221
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.648535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414201 11.270996
2 0.648602 17.649356
Converged root to diff. -0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.699785015739934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2883 %
Double Excitation Contribution (+/-): 0.1454 % / 0.5663 %
||T1||/||T2|| : 11.8118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.942357 |
| 5 1 | 2 2 | 30 | | 0.308789 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007802 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010216 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009613 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006386 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005204 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007546 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004067 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.004289 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.004480 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.012692 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005635 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004583 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004583 |
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004065 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.006021 |
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | -0.003983 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007126 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003897 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007126 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003897 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.012681 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009116 |
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.003758 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003687 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003687 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009923 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004325 |
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004711 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004254 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003451 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007546 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014341 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.007735 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003970 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.006544 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008956 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.006366 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003982 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006018 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.007727 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.004544 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003462 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003986 |
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003493 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003982 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006018 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.007727 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.004544 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003462 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003986 |
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003493 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004170 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003988 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | -0.004004 |
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.005044 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003451 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004170 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003988 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.007504 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003796 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004090 |
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003452 |
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003796 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004090 |
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003452 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003550 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006867 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003897 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004655 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003719 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003729 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003736 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.008006 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.011908 |
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.003906 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003897 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004655 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003719 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003729 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.008006 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.011908 |
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.003906 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003736 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008217 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004124 |
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.004171 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004089 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003389 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009587 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003740 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005191 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004189 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.008287 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.006031 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005363 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007462 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004146 |
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.003766 |
| 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | -0.003390 |
| 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.003390 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008217 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004124 |
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.004171 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004089 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003389 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009587 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003740 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005191 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004189 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.008287 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.006031 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005363 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007462 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004146 |
| 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.003390 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.003766 |
| 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | 0.003390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.003374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4790 %
Double Excitation Contribution (+/-): 0.2029 % / 95.3181 %
||T1||/||T2|| : 0.2165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.146370 |
| 3 7 | 1 1 | 129 | | -0.146370 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.644301 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.644301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.042327
Printed all double excitations greater than 0.195470
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414543 11.280295
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414543 11.280286
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.933844016054309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2923 %
Double Excitation Contribution (+/-): 0.1448 % / 0.5630 %
||T1||/||T2|| : 11.8447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.942389 |
| 5 1 | 2 2 | 30 | | 0.308715 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007773 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010179 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009599 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006376 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005200 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007528 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004055 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.004284 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.004476 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.012669 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005624 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004575 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004575 |
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004061 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.006014 |
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | -0.003980 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007079 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003893 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007079 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003893 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.012643 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009091 |
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.003752 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003680 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003680 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009912 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004321 |
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004710 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004252 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003450 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007528 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014255 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.007707 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003967 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.006522 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008933 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.006356 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003976 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.005972 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.007675 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.004537 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003452 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003977 |
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003490 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003976 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.005972 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.007675 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.004537 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003452 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003977 |
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003490 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004164 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003988 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | -0.004005 |
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.005044 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003442 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004164 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003988 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.007477 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003793 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004091 |
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003453 |
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003793 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004091 |
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003453 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003552 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006863 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003880 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004658 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003715 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003729 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003735 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.007974 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.011876 |
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.003898 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003880 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004658 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003715 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003729 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.007974 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.011876 |
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.003898 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003735 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008151 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004119 |
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.004145 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004077 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003383 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009515 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003730 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005149 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004166 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.008174 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.005957 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005333 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007442 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004137 |
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.003715 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008151 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004119 |
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.004145 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004077 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003383 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009515 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003730 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005149 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004166 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.008174 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.005957 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005333 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007442 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004137 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.003715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.003365
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.839996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4360744488 11.8661893712
2 0.6560879987 17.8530626070
3 0.8382488046 22.8099102854
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.912312470612846
@@ 6 2 -198.692298920786470
@@ 6 3 -198.510138114846995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6532 %
Double Excitation Contribution : 13.3468 %
||T1||/||T2|| : 2.5480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.894363 |
| 5 2 | 2 1 | 32 | | 0.248837 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.273059 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.089249 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.109442 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.075967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.186175
Printed all double excitations greater than 0.073066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9610 %
Double Excitation Contribution : 6.0390 %
||T1||/||T2|| : 3.9445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.955675 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.062698 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.109208 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.055187 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.064186 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.049493 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.057901 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.050076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.193867
Printed all double excitations greater than 0.049149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7327 %
Double Excitation Contribution : 9.2673 %
||T1||/||T2|| : 3.1290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.920940 |
| 5 2 | 2 1 | 32 | | 0.201783 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.162428 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.095961 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.091614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.190507
Printed all double excitations greater than 0.060885
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.838249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436079 11.866316
2 0.656084 17.852942
3 0.838247 22.809873
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.510139491638256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6534 %
Double Excitation Contribution : 13.3466 %
||T1||/||T2|| : 2.5480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.894363 |
| 5 2 | 2 1 | 32 | | 0.248838 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.273057 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.089249 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.109441 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.075966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.186176
Printed all double excitations greater than 0.073066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9610 %
Double Excitation Contribution : 6.0390 %
||T1||/||T2|| : 3.9445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.955675 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.062698 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.109208 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.055187 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.064186 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.049493 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.057901 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.050076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.193867
Printed all double excitations greater than 0.049149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7326 %
Double Excitation Contribution : 9.2674 %
||T1||/||T2|| : 3.1290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.920940 |
| 5 2 | 2 1 | 32 | | 0.201782 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.162429 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.095962 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.091614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.190507
Printed all double excitations greater than 0.060885
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.656084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436590 11.880217
2 0.655879 17.847370
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.655879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436590 11.880231
2 0.655878 17.847357
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.692508580032268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8657 %
Double Excitation Contribution : 13.1343 %
||T1||/||T2|| : 2.5717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.895556 |
| 5 2 | 2 1 | 32 | | 0.248805 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.270169 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.088499 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.108749 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.075285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.186404
Printed all double excitations greater than 0.072482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0544 %
Double Excitation Contribution : 5.9456 %
||T1||/||T2|| : 3.9773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.956126 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.062338 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.108176 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.054533 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.063464 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.048815 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.057140 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.049341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.193963
Printed all double excitations greater than 0.048767
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.436590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437166 11.895885
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.437166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437164 11.895850
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.911222478600592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0919 %
Double Excitation Contribution : 12.9081 %
||T1||/||T2|| : 2.5975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.896821 |
| 5 2 | 2 1 | 32 | | 0.248781 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.267068 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.087679 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.107980 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.074587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.186646
Printed all double excitations greater than 0.071856
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.833061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4053994532 11.0314802792
2 0.6423949380 17.4804554717
3 0.8055211320 21.9193450134
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.942987466256312
@@ 6 2 -198.705991981469168
@@ 6 3 -198.542865787394135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4131 %
Double Excitation Contribution (+/-): 0.2292 % / 2.3578 %
||T1||/||T2|| : 6.1364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.943414 |
| 5 2 | 2 1 | 32 | | 0.276896 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.106705 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.049902 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.035486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197396
Printed all double excitations greater than 0.032168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0179 %
Double Excitation Contribution (+/-): 0.5788 % / 1.4033 %
||T1||/||T2|| : 7.0322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.973103 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.031143 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.055020 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.045330 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.031233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198008
Printed all double excitations greater than 0.028157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.5890 %
Double Excitation Contribution (+/-): 3.0071 % / 53.4040 %
||T1||/||T2|| : 0.8790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.593895 |
| 5 2 | 1 1 | 31 | | 0.216851 |
| 5 2 | 2 1 | 32 | | 0.132801 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.650420 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | -0.201230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.132044
Printed all double excitations greater than 0.150215
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.805521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405455 11.032988
2 0.642353 17.479318
3 0.806234 21.938750
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.806234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405455 11.032994
2 0.642357 17.479412
3 0.806223 21.938439
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.542164087510713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4197 %
Double Excitation Contribution (+/-): 0.2289 % / 2.3514 %
||T1||/||T2|| : 6.1445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.943463 |
| 5 2 | 2 1 | 32 | | 0.276844 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.106497 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.049844 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.035436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197403
Printed all double excitations greater than 0.032127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0229 %
Double Excitation Contribution (+/-): 0.5773 % / 1.3998 %
||T1||/||T2|| : 7.0413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.973129 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.031118 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.054951 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.045262 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.031170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198013
Printed all double excitations greater than 0.028122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.7003 %
Double Excitation Contribution (+/-): 2.9509 % / 52.3487 %
||T1||/||T2|| : 0.8991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.603871 |
| 5 2 | 1 1 | 31 | | 0.213354 |
| 5 2 | 2 1 | 32 | | 0.135232 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.643599 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | -0.199591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.133717
Printed all double excitations greater than 0.148728
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.642357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405783 11.041924
2 0.642143 17.473613
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.642143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405783 11.041921
2 0.642143 17.473587
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.706244374817146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4577 %
Double Excitation Contribution (+/-): 0.2277 % / 2.3145 %
||T1||/||T2|| : 6.1915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.943748 |
| 5 2 | 2 1 | 32 | | 0.276543 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.105302 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.049533 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.035099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197441
Printed all double excitations greater than 0.031889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0516 %
Double Excitation Contribution (+/-): 0.5686 % / 1.3798 %
||T1||/||T2|| : 7.0940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.973254 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.030958 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.054511 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.044860 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.030822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198042
Printed all double excitations greater than 0.027917
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406229 11.054064
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406230 11.054070
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.942157316808817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5065 %
Double Excitation Contribution (+/-): 0.2263 % / 2.2672 %
||T1||/||T2|| : 6.2533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.944114 |
| 5 2 | 2 1 | 32 | | 0.276149 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.103738 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.049108 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.034702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031582
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.839996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4360744488 11.8661893712
2 0.6560879987 17.8530626070
3 0.8382488046 22.8099102854
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.912312470612790
@@ 7 2 -198.692298920786470
@@ 7 3 -198.510138114846995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6532 %
Double Excitation Contribution : 13.3468 %
||T1||/||T2|| : 2.5480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.894363 |
| 5 3 | 2 1 | 40 | | 0.248837 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.273059 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.089249 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.109442 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.075967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.186175
Printed all double excitations greater than 0.073066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9610 %
Double Excitation Contribution : 6.0390 %
||T1||/||T2|| : 3.9445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.955675 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.062698 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.109208 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.055187 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.064186 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.050076 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.057901 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.049493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.193867
Printed all double excitations greater than 0.049149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7327 %
Double Excitation Contribution : 9.2673 %
||T1||/||T2|| : 3.1290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.920940 |
| 5 3 | 2 1 | 40 | | 0.201783 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.162428 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.095961 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.091614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.190507
Printed all double excitations greater than 0.060885
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.838249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436079 11.866316
2 0.656084 17.852942
3 0.838247 22.809873
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.510139491638228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6534 %
Double Excitation Contribution : 13.3466 %
||T1||/||T2|| : 2.5480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.894363 |
| 5 3 | 2 1 | 40 | | 0.248838 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.273057 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.089249 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.109441 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.075966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.186176
Printed all double excitations greater than 0.073066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9610 %
Double Excitation Contribution : 6.0390 %
||T1||/||T2|| : 3.9445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.955675 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.062698 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.109208 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.055187 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.064186 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.050076 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.057901 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.049493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.193867
Printed all double excitations greater than 0.049149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7326 %
Double Excitation Contribution : 9.2674 %
||T1||/||T2|| : 3.1290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.920940 |
| 5 3 | 2 1 | 40 | | 0.201782 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.162429 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.095962 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.091614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.190507
Printed all double excitations greater than 0.060885
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.656084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436590 11.880217
2 0.655879 17.847370
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.655879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436590 11.880231
2 0.655878 17.847357
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.692508580032268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8657 %
Double Excitation Contribution : 13.1343 %
||T1||/||T2|| : 2.5717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.895556 |
| 5 3 | 2 1 | 40 | | 0.248805 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.270169 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.088499 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.108749 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.075285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.186404
Printed all double excitations greater than 0.072482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0544 %
Double Excitation Contribution : 5.9456 %
||T1||/||T2|| : 3.9773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.956126 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.062338 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.108176 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.054533 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.063464 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.049341 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.057140 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.048815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.193963
Printed all double excitations greater than 0.048767
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.436590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437166 11.895885
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.437166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437164 11.895850
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.911222478600536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0919 %
Double Excitation Contribution : 12.9081 %
||T1||/||T2|| : 2.5975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.896821 |
| 5 3 | 2 1 | 40 | | 0.248781 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.267068 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.087679 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.107980 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.074587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.186646
Printed all double excitations greater than 0.071856
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.833061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4053994532 11.0314802792
2 0.6423949380 17.4804554717
3 0.8055211320 21.9193450134
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.942987466256284
@@ 7 2 -198.705991981469168
@@ 7 3 -198.542865787394106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4131 %
Double Excitation Contribution (+/-): 0.2292 % / 2.3578 %
||T1||/||T2|| : 6.1364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.943414 |
| 5 3 | 2 1 | 40 | | 0.276896 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.106705 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.049902 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.035486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197396
Printed all double excitations greater than 0.032168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0179 %
Double Excitation Contribution (+/-): 0.5788 % / 1.4033 %
||T1||/||T2|| : 7.0322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.973103 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.031143 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.055020 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.045330 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.031233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198008
Printed all double excitations greater than 0.028157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.5890 %
Double Excitation Contribution (+/-): 3.0071 % / 53.4040 %
||T1||/||T2|| : 0.8790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.593895 |
| 5 3 | 1 1 | 39 | | 0.216851 |
| 5 3 | 2 1 | 40 | | 0.132801 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.650420 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | -0.201230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.132044
Printed all double excitations greater than 0.150215
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.805521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405455 11.032988
2 0.642353 17.479318
3 0.806234 21.938750
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.806234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405455 11.032994
2 0.642357 17.479412
3 0.806223 21.938439
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.542164087510713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4197 %
Double Excitation Contribution (+/-): 0.2289 % / 2.3514 %
||T1||/||T2|| : 6.1445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.943463 |
| 5 3 | 2 1 | 40 | | 0.276844 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.106497 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.049844 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.035436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197403
Printed all double excitations greater than 0.032127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0229 %
Double Excitation Contribution (+/-): 0.5773 % / 1.3998 %
||T1||/||T2|| : 7.0413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.973129 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.031118 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.054951 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.045262 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.031170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198013
Printed all double excitations greater than 0.028122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.7003 %
Double Excitation Contribution (+/-): 2.9509 % / 52.3487 %
||T1||/||T2|| : 0.8991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.603871 |
| 5 3 | 1 1 | 39 | | 0.213354 |
| 5 3 | 2 1 | 40 | | 0.135232 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.643599 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | -0.199591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.133717
Printed all double excitations greater than 0.148728
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.642357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405783 11.041924
2 0.642143 17.473613
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.642143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405783 11.041921
2 0.642143 17.473587
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.706244374817146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4577 %
Double Excitation Contribution (+/-): 0.2277 % / 2.3145 %
||T1||/||T2|| : 6.1915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.943748 |
| 5 3 | 2 1 | 40 | | 0.276543 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.105302 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.049533 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.035099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197441
Printed all double excitations greater than 0.031889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0516 %
Double Excitation Contribution (+/-): 0.5686 % / 1.3798 %
||T1||/||T2|| : 7.0940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.973254 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.030958 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.054511 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.044860 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.030822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198042
Printed all double excitations greater than 0.027917
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406229 11.054064
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406230 11.054070
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.942157316808760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5065 %
Double Excitation Contribution (+/-): 0.2263 % / 2.2672 %
||T1||/||T2|| : 6.2533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.944114 |
| 5 3 | 2 1 | 40 | | 0.276149 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.103738 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.049108 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.034702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031582
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.798287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6414386332 17.4544330954
2 0.7616680081 20.7260408088
3 0.7652632761 20.8238730279
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.706948286232176
@@ 8 2 -198.586718911345741
@@ 8 3 -198.583123643337103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8123 %
Double Excitation Contribution : 99.1877 %
||T1||/||T2|| : 0.0905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.061527 |
| 3 6 | 1 1 | 55 | | -0.061527 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.657291 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.657291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.018026
Printed all double excitations greater than 0.199186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2047 %
Double Excitation Contribution : 5.7953 %
||T1||/||T2|| : 4.0318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.682298 |
| 3 6 | 1 1 | 55 | | 0.682298 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.078808 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.078808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194118
Printed all double excitations greater than 0.048147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0284 %
Double Excitation Contribution : 5.9716 %
||T1||/||T2|| : 3.9681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.681285 |
| 3 6 | 1 1 | 55 | | 0.681285 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.078824 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.078824 |
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.056418 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.056418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.193937
Printed all double excitations greater than 0.048874
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.765263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642214 17.475528
2 0.761637 20.725191
3 0.765233 20.823062
Converged root to diff. 0.000030 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.583153450524293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8248 %
Double Excitation Contribution : 99.1752 %
||T1||/||T2|| : 0.0912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.062029 |
| 3 6 | 1 1 | 55 | | -0.062029 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.657217 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.657217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.018164
Printed all double excitations greater than 0.199173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2243 %
Double Excitation Contribution : 5.7757 %
||T1||/||T2|| : 4.0391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.682371 |
| 3 6 | 1 1 | 55 | | 0.682371 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.078674 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.078674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194138
Printed all double excitations greater than 0.048065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0341 %
Double Excitation Contribution : 5.9659 %
||T1||/||T2|| : 3.9701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.681308 |
| 3 6 | 1 1 | 55 | | 0.681308 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.078706 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.078706 |
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.056755 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.056755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.193942
Printed all double excitations greater than 0.048851
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.761637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642298 17.477823
2 0.761633 20.725087
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.586753951241974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8248 %
Double Excitation Contribution : 99.1752 %
||T1||/||T2|| : 0.0912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.062029 |
| 3 6 | 1 1 | 55 | | -0.062029 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.657217 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.657217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.018164
Printed all double excitations greater than 0.199173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2257 %
Double Excitation Contribution : 5.7743 %
||T1||/||T2|| : 4.0396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.682377 |
| 3 6 | 1 1 | 55 | | 0.682377 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.078670 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.078670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194140
Printed all double excitations greater than 0.048060
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.642298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.645019 17.551856
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.645019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644958 17.550209
Converged root to diff. 0.000061 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.703428580938180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8716 %
Double Excitation Contribution : 99.1284 %
||T1||/||T2|| : 0.0938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.063866 |
| 3 6 | 1 1 | 55 | | -0.063866 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.656919 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.656919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.018672
Printed all double excitations greater than 0.199127
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.800449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6451468564 17.5553389804
2 0.7494486864 20.3935361511
3 0.7636076897 20.7788222312
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.703240063076720
@@ 8 2 -198.598938233050461
@@ 8 3 -198.584779229700729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1513 %
Double Excitation Contribution (+/-): 0.2025 % / 95.6463 %
||T1||/||T2|| : 0.2081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.140676 |
| 3 6 | 1 1 | 55 | | -0.140676 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.645580 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.645580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.040749
Printed all double excitations greater than 0.195805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9539 %
Double Excitation Contribution (+/-): 0.5208 % / 1.5254 %
||T1||/||T2|| : 6.9190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.692543 |
| 3 6 | 1 1 | 55 | | 0.692543 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.039812 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.039812 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032103 |
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.033480 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.032103 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.033480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197943
Printed all double excitations greater than 0.028609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8645 %
Double Excitation Contribution (+/-): 0.5883 % / 1.5472 %
||T1||/||T2|| : 6.7696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.695004 |
| 3 6 | 1 1 | 55 | | 0.695004 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.040228 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.040228 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032393 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.032393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197853
Printed all double excitations greater than 0.029227
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.763608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646003 17.578629
2 0.749412 20.392548
3 0.763584 20.778185
Converged root to diff. 0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.584802657286900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2298 %
Double Excitation Contribution (+/-): 0.2026 % / 95.5676 %
||T1||/||T2|| : 0.2102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.142063 |
| 3 6 | 1 1 | 55 | | -0.142063 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.645278 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.645278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.041133
Printed all double excitations greater than 0.195724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9552 %
Double Excitation Contribution (+/-): 0.5191 % / 1.5257 %
||T1||/||T2|| : 6.9214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.692552 |
| 3 6 | 1 1 | 55 | | 0.692552 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.039747 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.039747 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032040 |
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.033749 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.032040 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.033749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197945
Printed all double excitations greater than 0.028599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8770 %
Double Excitation Contribution (+/-): 0.5854 % / 1.5375 %
||T1||/||T2|| : 6.7900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.695050 |
| 3 6 | 1 1 | 55 | | 0.695050 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.040158 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.040158 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032336 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.032336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029141
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.749412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646330 17.587544
2 0.749402 20.392269
Converged root to diff. 0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.598984803430653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2605 %
Double Excitation Contribution (+/-): 0.2026 % / 95.5368 %
||T1||/||T2|| : 0.2110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.142601 |
| 3 6 | 1 1 | 55 | | -0.142601 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.645163 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.645163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.041282
Printed all double excitations greater than 0.195693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9556 %
Double Excitation Contribution (+/-): 0.5185 % / 1.5259 %
||T1||/||T2|| : 6.9220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.692555 |
| 3 6 | 1 1 | 55 | | 0.692555 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.039726 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.039726 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032020 |
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.033850 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.032020 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.033850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197945
Printed all double excitations greater than 0.028596
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.646330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.648652 17.650715
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.648652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.648603 17.649392
Converged root to diff. 0.000049 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.699783688496353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4861 %
Double Excitation Contribution (+/-): 0.2029 % / 95.3110 %
||T1||/||T2|| : 0.2167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.146492 |
| 3 6 | 1 1 | 55 | | -0.146492 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.644274 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.644274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.042361
Printed all double excitations greater than 0.195462
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7711611627
Total MP2 energy: -199.3291340966
Total CC2 energy: -199.3349914373
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8825815 | 24.01626 | 193704.244 | 96.01 |
| ^1Ag | 2 | 0.9136430 | 24.86149 | 200521.468 | 94.30 |
| ^1Ag | 3 | 0.9200885 | 25.03688 | 201936.077 | 95.91 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8316086 | 22.62922 | 182516.989 | 98.95 |
| ^3Ag | 2 | 0.8652927 | 23.54581 | 189909.792 | 98.66 |
| ^3Ag | 3 | 0.8998531 | 24.48625 | 197494.921 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2655596 | 7.22624 | 58283.589 | 96.52 |
| ^1B3u | 2 | 0.7276803 | 19.80119 | 159707.355 | 94.98 |
| ^1B3u | 3 | 0.8415152 | 22.89879 | 184691.230 | 93.66 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2133326 | 5.80508 | 46821.102 | 98.95 |
| ^3B3u | 2 | 0.7134448 | 19.41382 | 156583.043 | 98.27 |
| ^3B3u | 3 | 0.8230972 | 22.39761 | 180648.950 | 97.50 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2655596 | 7.22624 | 58283.589 | 96.52 |
| ^1B2u | 2 | 0.7276803 | 19.80119 | 159707.355 | 94.98 |
| ^1B2u | 3 | 0.8415152 | 22.89879 | 184691.230 | 93.66 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2133326 | 5.80508 | 46821.102 | 98.95 |
| ^3B2u | 2 | 0.7134448 | 19.41382 | 156583.043 | 98.27 |
| ^3B2u | 3 | 0.8230972 | 22.39761 | 180648.950 | 97.50 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8825815 | 24.01627 | 193704.256 | 95.64 |
| ^1B1g | 2 | 0.8827609 | 24.02115 | 193743.619 | 95.88 |
| ^1B1g | 3 | 0.9420403 | 25.63422 | 206753.943 | 93.47 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8652930 | 23.54582 | 189909.858 | 98.66 |
| ^3B1g | 2 | 0.8832435 | 24.03428 | 193849.550 | 98.40 |
| ^3B1g | 3 | 0.9365715 | 25.48541 | 205553.680 | 97.23 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6347579 | 17.27264 | 139313.245 | 96.56 |
| ^1B1u | 2 | 0.7510174 | 20.43622 | 164829.269 | 95.46 |
| ^1B1u | 3 | 0.8220813 | 22.36997 | 180425.995 | 94.83 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4244261 | 11.54922 | 93150.758 | 99.46 |
| ^3B1u | 2 | 0.7171228 | 19.51390 | 157390.254 | 98.56 |
| ^3B1u | 3 | 0.7383410 | 20.09128 | 162047.112 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4581257 | 12.46624 | 100546.977 | 95.16 |
| ^1B2g | 2 | 0.6446511 | 17.54185 | 141484.557 | 95.26 |
| ^1B2g | 3 | 0.8304842 | 22.59863 | 182270.221 | 95.45 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4165376 | 11.33456 | 91419.426 | 98.73 |
| ^3B2g | 2 | 0.6319982 | 17.19755 | 138707.572 | 98.31 |
| ^3B2g | 3 | 0.8265216 | 22.49080 | 181400.514 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4581257 | 12.46624 | 100546.977 | 95.16 |
| ^1B3g | 2 | 0.6446511 | 17.54185 | 141484.557 | 95.26 |
| ^1B3g | 3 | 0.8304842 | 22.59863 | 182270.221 | 95.45 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4165376 | 11.33456 | 91419.426 | 98.73 |
| ^3B3g | 2 | 0.6319982 | 17.19755 | 138707.572 | 98.31 |
| ^3B3g | 3 | 0.8265216 | 22.49080 | 181400.514 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7510187 | 20.43626 | 164829.543 | 95.46 |
| ^1Au | 2 | 0.7530865 | 20.49252 | 165283.370 | 95.61 |
| ^1Au | 3 | 1.0733417 | 29.20711 | 235571.270 | 93.71 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7383433 | 20.09134 | 162047.619 | 98.38 |
| ^3Au | 2 | 0.7534126 | 20.50140 | 165354.943 | 98.26 |
| ^3Au | 3 | 1.0660393 | 29.00841 | 233968.583 | 97.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4524099548
2 ^1Ag -198.4213483943
3 ^1Ag -198.4149029611
1 ^3Ag -198.5033828388
2 ^3Ag -198.4696987492
3 ^3Ag -198.4351383592
1 ^1B3u -199.0694318625
2 ^1B3u -198.6073111780
3 ^1B3u -198.4934762693
1 ^3B3u -199.1216587990
2 ^3B3u -198.6215465921
3 ^3B3u -198.5118942496
1 ^1B2u -199.0694318625
2 ^1B2u -198.6073111780
3 ^1B2u -198.4934762693
1 ^3B2u -199.1216587990
2 ^3B2u -198.6215465921
3 ^3B2u -198.5118942496
1 ^1B1g -198.4524098971
2 ^1B1g -198.4522305499
3 ^1B1g -198.3929511505
1 ^3B1g -198.4696984482
2 ^3B1g -198.4517478886
3 ^3B1g -198.3984199516
1 ^1B1u -198.7002335801
2 ^1B1u -198.5839740218
3 ^1B1u -198.5129101081
1 ^3B1u -198.9105653516
2 ^3B1u -198.6178686684
3 ^3B1u -198.5966504597
1 ^1B2g -198.8768656980
2 ^1B2g -198.6903403575
3 ^1B2g -198.5045071968
1 ^3B2g -198.9184538795
2 ^3B2g -198.7029932301
3 ^3B2g -198.5084698747
1 ^1B3g -198.8768656980
2 ^1B3g -198.6903403575
3 ^1B3g -198.5045071968
1 ^3B3g -198.9184538795
2 ^3B3g -198.7029932301
3 ^3B3g -198.5084698747
1 ^1Au -198.5839727728
2 ^1Au -198.5819049846
3 ^1Au -198.2616497457
1 ^3Au -198.5966481527
2 ^3Au -198.5815788757
3 ^3Au -198.2689521251
Total SCF energy: -198.7711611627
Total RSTAR energy: -199.3349914373
Total CCSD energy: -199.3300119917
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7175612 | 19.52583 | 157486.475 | 1.14 |
| ^1Ag | 2 | 0.7267470 | 19.77579 | 159502.527 | 2.54 |
| ^1Ag | 3 | 0.8911299 | 24.24888 | 195580.413 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8326158 | 22.65663 | 182738.034 | 99.01 |
| ^3Ag | 2 | 0.8703952 | 23.68466 | 191029.659 | 98.86 |
| ^3Ag | 3 | 0.8991488 | 24.46708 | 197340.352 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2636243 | 7.17358 | 57858.844 | 95.53 |
| ^1B3u | 2 | 0.7400471 | 20.13771 | 162421.558 | 95.25 |
| ^1B3u | 3 | 0.8566759 | 23.31134 | 188018.634 | 93.14 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2101917 | 5.71961 | 46131.741 | 98.81 |
| ^3B3u | 2 | 0.7229196 | 19.67164 | 158662.501 | 98.51 |
| ^3B3u | 3 | 0.8375752 | 22.79158 | 183826.508 | 97.60 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2636243 | 7.17358 | 57858.844 | 95.53 |
| ^1B2u | 2 | 0.7400471 | 20.13771 | 162421.558 | 95.25 |
| ^1B2u | 3 | 0.8566759 | 23.31134 | 188018.634 | 93.14 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2101917 | 5.71961 | 46131.741 | 98.81 |
| ^3B2u | 2 | 0.7229196 | 19.67164 | 158662.501 | 98.51 |
| ^3B2u | 3 | 0.8375752 | 22.79158 | 183826.508 | 97.60 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7175612 | 19.52583 | 157486.483 | 0.65 |
| ^1B1g | 2 | 0.8909317 | 24.24348 | 195536.898 | 96.29 |
| ^1B1g | 3 | 0.8911300 | 24.24888 | 195580.419 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6983072 | 19.00191 | 153260.715 | 2.20 |
| ^3B1g | 2 | 0.8703974 | 23.68472 | 191030.155 | 98.86 |
| ^3B1g | 3 | 0.8912790 | 24.25294 | 195613.126 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6346385 | 17.26939 | 139287.048 | 95.83 |
| ^1B1u | 2 | 0.7611937 | 20.71313 | 167062.703 | 95.73 |
| ^1B1u | 3 | 0.8396223 | 22.84729 | 184275.804 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4124759 | 11.22404 | 90527.991 | 99.38 |
| ^3B1u | 2 | 0.7219852 | 19.64622 | 158457.434 | 98.38 |
| ^3B1u | 3 | 0.7451151 | 20.27561 | 163533.854 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4459572 | 12.13511 | 97876.292 | 91.46 |
| ^1B2g | 2 | 0.6561975 | 17.85604 | 144018.701 | 95.51 |
| ^1B2g | 3 | 0.8399956 | 22.85744 | 184357.719 | 95.40 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4107272 | 11.17646 | 90144.200 | 98.29 |
| ^3B2g | 2 | 0.6416743 | 17.46085 | 140831.238 | 98.55 |
| ^3B2g | 3 | 0.8330610 | 22.66874 | 182835.745 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4459572 | 12.13511 | 97876.292 | 91.46 |
| ^1B3g | 2 | 0.6561975 | 17.85604 | 144018.701 | 95.51 |
| ^1B3g | 3 | 0.8399956 | 22.85744 | 184357.719 | 95.40 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4107272 | 11.17646 | 90144.200 | 98.29 |
| ^3B3g | 2 | 0.6416743 | 17.46085 | 140831.238 | 98.55 |
| ^3B3g | 3 | 0.8330610 | 22.66874 | 182835.745 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7602192 | 20.68662 | 166848.831 | 88.68 |
| ^1Au | 2 | 0.7611938 | 20.71314 | 167062.729 | 95.73 |
| ^1Au | 3 | 0.7982874 | 21.72251 | 175203.840 | 10.30 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7451156 | 20.27563 | 163533.975 | 97.76 |
| ^3Au | 2 | 0.7633482 | 20.77176 | 167535.555 | 98.53 |
| ^3Au | 3 | 0.8004494 | 21.78133 | 175678.326 | 15.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.6124508083
2 ^1Ag -198.6032649962
3 ^1Ag -198.4388820520
1 ^3Ag -198.4973962394
2 ^3Ag -198.4596168129
3 ^3Ag -198.4308631818
1 ^1B3u -199.0663876987
2 ^1B3u -198.5899649148
3 ^1B3u -198.4733360534
1 ^3B3u -199.1198203138
2 ^3B3u -198.6070924390
3 ^3B3u -198.4924367872
1 ^1B2u -199.0663876987
2 ^1B2u -198.5899649148
3 ^1B2u -198.4733360534
1 ^3B2u -199.1198203138
2 ^3B2u -198.6070924390
3 ^3B2u -198.4924367872
1 ^1B1g -198.6124507686
2 ^1B1g -198.4390803226
3 ^1B1g -198.4388820262
1 ^3B1g -198.6317047848
2 ^3B1g -198.4596145520
3 ^3B1g -198.4387330013
1 ^1B1u -198.6953734979
2 ^1B1u -198.5688183033
3 ^1B1u -198.4903896435
1 ^3B1u -198.9175361132
2 ^3B1u -198.6080267908
3 ^3B1u -198.5848969191
1 ^1B2g -198.8840547897
2 ^1B2g -198.6738145026
3 ^1B2g -198.4900164119
1 ^3B2g -198.9192847921
2 ^3B2g -198.6883376533
3 ^3B2g -198.4969510347
1 ^1B3g -198.8840547897
2 ^1B3g -198.6738145026
3 ^1B3g -198.4900164119
1 ^3B3g -198.9192847921
2 ^3B3g -198.6883376533
3 ^3B3g -198.4969510347
1 ^1Au -198.5697927759
2 ^1Au -198.5688181812
3 ^1Au -198.5317245515
1 ^3Au -198.5848963702
2 ^3Au -198.5666638300
3 ^3Au -198.5295626360
Total SCF energy: -198.7711611627
Total RSTAR energy: -199.3300119917
Total CC3 energy: -199.3483869194
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5527372 | 15.04075 | 121311.801 | 0.32 |
| ^1Ag | 2 | 0.5695708 | 15.49881 | 125006.339 | 1.00 |
| ^1Ag | 3 | 0.8913673 | 24.25534 | 195632.504 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8344966 | 22.70781 | 183150.830 | 98.71 |
| ^3Ag | 2 | 0.8716535 | 23.71890 | 191305.826 | 98.51 |
| ^3Ag | 3 | 0.8966842 | 24.40002 | 196799.435 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2620073 | 7.12958 | 57503.961 | 94.44 |
| ^1B3u | 2 | 0.7382403 | 20.08854 | 162025.020 | 93.42 |
| ^1B3u | 3 | 0.8511531 | 23.16105 | 186806.518 | 89.34 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2097648 | 5.70799 | 46038.049 | 98.56 |
| ^3B3u | 2 | 0.7216835 | 19.63801 | 158391.214 | 97.90 |
| ^3B3u | 3 | 0.8327124 | 22.65926 | 182759.252 | 96.20 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2620073 | 7.12958 | 57503.961 | 94.44 |
| ^1B2u | 2 | 0.7382403 | 20.08854 | 162025.020 | 93.42 |
| ^1B2u | 3 | 0.8511531 | 23.16105 | 186806.518 | 89.34 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2097648 | 5.70799 | 46038.049 | 98.56 |
| ^3B2u | 2 | 0.7216835 | 19.63801 | 158391.214 | 97.90 |
| ^3B2u | 3 | 0.8327124 | 22.65926 | 182759.252 | 96.20 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5527371 | 15.04074 | 121311.774 | 0.18 |
| ^1B1g | 2 | 0.8913677 | 24.25535 | 195632.599 | 94.45 |
| ^1B1g | 3 | 0.8919746 | 24.27186 | 195765.784 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5271919 | 14.34562 | 115705.239 | 0.62 |
| ^3B1g | 2 | 0.8716536 | 23.71890 | 191305.843 | 98.51 |
| ^3B1g | 3 | 0.8915799 | 24.26112 | 195679.177 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6302691 | 17.15049 | 138328.067 | 94.91 |
| ^1B1u | 2 | 0.7616330 | 20.72509 | 167159.114 | 94.23 |
| ^1B1u | 3 | 0.8355369 | 22.73611 | 183379.140 | 92.70 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4145429 | 11.28029 | 90981.650 | 99.29 |
| ^3B1u | 2 | 0.6486019 | 17.64936 | 142351.662 | 4.48 |
| ^3B1u | 3 | 0.6516916 | 17.73343 | 143029.766 | 7.63 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4371644 | 11.89585 | 95946.504 | 87.09 |
| ^1B2g | 2 | 0.6558783 | 17.84736 | 143948.655 | 94.05 |
| ^1B2g | 3 | 0.8382474 | 22.80987 | 183974.044 | 90.73 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4062296 | 11.05407 | 89157.091 | 97.51 |
| ^3B2g | 2 | 0.6421425 | 17.47359 | 140933.997 | 98.05 |
| ^3B2g | 3 | 0.8062228 | 21.93844 | 176945.457 | 44.70 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4371644 | 11.89585 | 95946.504 | 87.09 |
| ^1B3g | 2 | 0.6558783 | 17.84736 | 143948.655 | 94.05 |
| ^1B3g | 3 | 0.8382474 | 22.80987 | 183974.044 | 90.73 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4062296 | 11.05407 | 89157.091 | 97.51 |
| ^3B3g | 2 | 0.6421425 | 17.47359 | 140933.997 | 98.05 |
| ^3B3g | 3 | 0.8062228 | 21.93844 | 176945.457 | 44.70 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6449583 | 17.55021 | 141551.992 | 0.87 |
| ^1Au | 2 | 0.7616330 | 20.72509 | 167159.113 | 94.23 |
| ^1Au | 3 | 0.7652335 | 20.82306 | 167949.332 | 94.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6486032 | 17.64939 | 142351.954 | 4.49 |
| ^3Au | 2 | 0.7494021 | 20.39227 | 164474.752 | 97.96 |
| ^3Au | 3 | 0.7635843 | 20.77818 | 167587.373 | 97.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.7956496792
2 ^1Ag -198.7788161252
3 ^1Ag -198.4570196355
1 ^3Ag -198.5138903300
2 ^3Ag -198.4767334302
3 ^3Ag -198.4517027099
1 ^1B3u -199.0863795923
2 ^1B3u -198.6101466022
3 ^1B3u -198.4972337879
1 ^3B3u -199.1386221323
2 ^3B3u -198.6267034399
3 ^3B3u -198.5156744893
1 ^1B2u -199.0863795923
2 ^1B2u -198.6101466022
3 ^1B2u -198.4972337879
1 ^3B2u -199.1386221323
2 ^3B2u -198.6267034399
3 ^3B2u -198.5156744893
1 ^1B1g -198.7956498032
2 ^1B1g -198.4570192017
3 ^1B1g -198.4564123679
1 ^3B1g -198.8211950556
2 ^3B1g -198.4767333543
3 ^3B1g -198.4568069805
1 ^1B1u -198.7181178663
2 ^1B1u -198.5867539490
3 ^1B1u -198.5128500693
1 ^3B1u -198.9338440161
2 ^3B1u -198.6997850157
3 ^3B1u -198.6966953506
1 ^1B2g -198.9112224786
2 ^1B2g -198.6925085800
3 ^1B2g -198.5101394916
1 ^3B2g -198.9421573168
2 ^3B2g -198.7062443748
3 ^3B2g -198.5421640875
1 ^1B3g -198.9112224786
2 ^1B3g -198.6925085800
3 ^1B3g -198.5101394916
1 ^3B3g -198.9421573168
2 ^3B3g -198.7062443748
3 ^3B3g -198.5421640875
1 ^1Au -198.7034285809
2 ^1Au -198.5867539512
3 ^1Au -198.5831534505
1 ^3Au -198.6997836885
2 ^3Au -198.5989848034
3 ^3Au -198.5848026573
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 88191.516 22163.159
Date and time (Linux) : Thu Jan 23 02:15:03 2020
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 24 hours 29 minutes 55 seconds
Total wall time used in DALTON: 6 hours 9 minutes 24 seconds
Date and time (Linux) : Thu Jan 23 02:15:03 2020
Host name : nazare063.cluster
Reference in New Issue Copy Permalink